From 5fc72ef3854af66fbdd99206d944b11f287c22ee Mon Sep 17 00:00:00 2001 From: Johannes Liermann Date: Thu, 15 Jan 2026 14:49:44 +0100 Subject: [PATCH 01/52] refactor: simplify through removing unused elements --- src/pages/index.js | 24 ++++++++---------------- 1 file changed, 8 insertions(+), 16 deletions(-) diff --git a/src/pages/index.js b/src/pages/index.js index 34d13c63..781436e9 100644 --- a/src/pages/index.js +++ b/src/pages/index.js @@ -17,13 +17,7 @@ export default function Home() { >
-
-
-

- {siteConfig.title} -

-
-
+

{siteConfig.title}

@@ -33,15 +27,13 @@ export default function Home() {

-
-
- - Get started - -
+
+ + Get started +
From 8b8dd685b4c4b32fc38f8c9872d669b9ca3de08f Mon Sep 17 00:00:00 2001 From: Johannes Liermann Date: Thu, 15 Jan 2026 15:57:17 +0100 Subject: [PATCH 02/52] feat: add generalized components for features and buttons --- src/components/features/ButtonContainer.js | 7 ++++++ src/components/features/FeatureButton.js | 27 ++++++++++++++++++++ src/components/features/Features.js | 20 +++++++++++++++ src/css/Features.module.css | 29 ++++++++++++++++++++++ 4 files changed, 83 insertions(+) create mode 100644 src/components/features/ButtonContainer.js create mode 100644 src/components/features/FeatureButton.js create mode 100644 src/components/features/Features.js create mode 100644 src/css/Features.module.css diff --git a/src/components/features/ButtonContainer.js b/src/components/features/ButtonContainer.js new file mode 100644 index 00000000..3dffbcf8 --- /dev/null +++ b/src/components/features/ButtonContainer.js @@ -0,0 +1,7 @@ +import styles from "@site/src/css/Features.module.css"; + +function ButtonContainer({ children }) { + return
{children}
; +} + +export default ButtonContainer; diff --git a/src/components/features/FeatureButton.js b/src/components/features/FeatureButton.js new file mode 100644 index 00000000..f4bab334 --- /dev/null +++ b/src/components/features/FeatureButton.js @@ -0,0 +1,27 @@ +import useBaseUrl from "@docusaurus/useBaseUrl"; +import Link from "@docusaurus/Link"; + +import styles from "@site/src/css/Features.module.css"; + +import clsx from "clsx"; + +function FeatureButton({ url, imgUrl, text, ...props }) { + let classes = clsx("button", props.classes, styles.featureButton); + + console.log(props); + + console.log(classes); + + const width = props?.width ?? "120px"; + + return ( + +
+ +
+
{text}
+ + ); +} + +export default FeatureButton; diff --git a/src/components/features/Features.js b/src/components/features/Features.js new file mode 100644 index 00000000..0132cdbd --- /dev/null +++ b/src/components/features/Features.js @@ -0,0 +1,20 @@ +import ButtonContainer from "./ButtonContainer"; +import FeatureButton from "./FeatureButton"; + +function Features({ featureList, classes }) { + return ( + + {featureList.map((feature, idx) => ( + + ))} + + ); +} + +export default Features; diff --git a/src/css/Features.module.css b/src/css/Features.module.css new file mode 100644 index 00000000..80a55a14 --- /dev/null +++ b/src/css/Features.module.css @@ -0,0 +1,29 @@ +/* N4C Feature styles */ + +.features { + display: flex; + flex-wrap: wrap; + justify-content: center; + padding: 2px; + width: 100%; +} + +.featureButton { + display: flex; + flex-direction: column; + align-items: center; + background-color: unset; + border: none; + width: var(--n4c-button-width); + padding: var(--n4c-button-vpad) var(--n4c-button-hpad); + font-size: 1.1rem; +} + +.featureSvg { + display: flex; + justify-content: center; + padding: 2px; + width: 110px; + height: 110px; + margin-top: 5px; +} From 9e30aff13c1427cac90d03d88b5abd2b4e61b37d Mon Sep 17 00:00:00 2001 From: Johannes Liermann Date: Thu, 15 Jan 2026 15:57:39 +0100 Subject: [PATCH 03/52] refactor: front page feature buttons --- src/pages/index.js | 33 +++++++++++++++++++++++++++++++-- 1 file changed, 31 insertions(+), 2 deletions(-) diff --git a/src/pages/index.js b/src/pages/index.js index 781436e9..8a8debea 100644 --- a/src/pages/index.js +++ b/src/pages/index.js @@ -2,12 +2,41 @@ import React from "react"; import Layout from "@theme/Layout"; import Link from "@docusaurus/Link"; import useDocusaurusContext from "@docusaurus/useDocusaurusContext"; -import N4CFeatures from "../components/N4CFeatures"; +import Features from "@site/src/components/features/Features"; + import Translate from "@docusaurus/Translate"; import styles from "./index.module.css"; import clsx from "clsx"; +const features = [ + { + text: Domains, + imgUrl: "/img/nfdi4chem_Domains_white.svg", + url: "/docs/domain_guide", + }, + { + text: Roles, + imgUrl: "/img/nfdi4chem_Roles_white.svg", + url: "/docs/role_guide", + }, + { + text: Handling Data, + imgUrl: "/img/nfdi4chem_Handling_Data_white.svg", + url: "/docs/data_guide", + }, + { + text: Electronic Lab Notebooks, + imgUrl: "/img/nfdi4chem_SmartLab_white.svg", + url: "/docs/smartlab", + }, + { + text: Data Publishing, + imgUrl: "/img/nfdi4chem_Data_Publication_white.svg", + url: "/docs/data_publishing", + }, +]; + export default function Home() { const { siteConfig } = useDocusaurusContext(); return ( @@ -36,7 +65,7 @@ export default function Home() {
- +
From cc235b6227721a2764e98367a9a8e270b3d5c65f Mon Sep 17 00:00:00 2001 From: Johannes Liermann Date: Thu, 15 Jan 2026 16:45:46 +0100 Subject: [PATCH 04/52] chore: formatting --- docs/00_intro/00_intro.mdx | 51 +++++++++++++++++++++++++++++--------- 1 file changed, 39 insertions(+), 12 deletions(-) diff --git a/docs/00_intro/00_intro.mdx b/docs/00_intro/00_intro.mdx index 68a15abc..4aae9469 100644 --- a/docs/00_intro/00_intro.mdx +++ b/docs/00_intro/00_intro.mdx @@ -4,10 +4,17 @@ slug: "/intro" id: "intro" --- -import useBaseUrl from '@docusaurus/useBaseUrl'; -import IntroButton from '@site/src/components/IntroButton.js'; - -Data LifeCycle +import useBaseUrl from "@docusaurus/useBaseUrl"; +import IntroButton from "@site/src/components/IntroButton.js"; + +Data LifeCycle The NFDI4Chem knowledge base provides information and recommendations to digitalise all key steps of chemical research to support scientists in their efforts to collect, store, process, analyse, publish, and reuse research data. This knowledge base is inspired by [RDMkit](https://rdmkit.elixir-europe.org/index.html) but has been tailored specifically towards Chemists as end-users. @@ -16,13 +23,13 @@ Actions to [promote Open Science and Research Data Management](https://riojourna ## Why is RDM important for chemistry? :::danger Notice: -Research Data Management in chemistry is currently not systematically organised and individual solutions of single institutions lead to low visibility, accessibility, and usability of research results. The added value of preserving and researching scientific data in chemistry is particularly high because the significance of the data is often immortal, hence, older data can be reused for current investigations. In most cases, it is even mandatory to be able to access older data, since experimental data or complex simulation data in particular can only be regenerated with great effort. +Research Data Management in chemistry is currently not systematically organised and individual solutions of single institutions lead to low visibility, accessibility, and usability of research results. The added value of preserving and researching scientific data in chemistry is particularly high because the significance of the data is often immortal, hence, older data can be reused for current investigations. In most cases, it is even mandatory to be able to access older data, since experimental data or complex simulation data in particular can only be regenerated with great effort. ::: Main motivations for RDM in chemistry are: - to prevent the loss of data and ensure data security -- to warrant long-term availability of research data +- to warrant long-term availability of research data - to accelerate retrieval of data and information - to enhance transparency, reproducibility allow verifiability of research findings - to boost sustainability by saving time and resources @@ -40,28 +47,48 @@ The knowledge base offers different points of entry that help you in navigating The domain pages present an exemplary workflow for different chemistry disciplines along the research data life cycle. Multiple domains are illustrated in a user profile. Guidelines are provided for all digitisation steps involved and domain-specific best practices for FAIR data are given. Find out how to apply good RDM and FAIR science in the context of your own specific discipline! - + ### Role-specific information The role pages focus on the motivation for role-specific requirements and answer the questions why RDM is important and how it can be implemented. Get a fast impression of all important RDM information related to your role! - + ### Handling data The handling data section explains common problems and challenges regarding RDM. Problematic aspects of data handling are considered, starting with the creation of data management plans, data organisation and data documentation. Moreover, aspects on data storage and archiving are also covered. - + ### Smartlab To enable fully digital workflows in chemistry, the development and provision of a modular virtual laboratory environment with concepts, services and software (smartlab) is essential. Electronic lab notebooks are an important part of the smartlab, as well as integration of analytical instrumentation and data transfer to repositories. - + ### Data Publishing -In this category on data publishing you will find all the important information on the topic of data publishing. This includes the motivation to publish research data, paths to publish data, recommendations for research data repositories to be used, best practices and aspects of machine actionability. +In this category on data publishing you will find all the important information on the topic of data publishing. This includes the motivation to publish research data, paths to publish data, recommendations for research data repositories to be used, best practices and aspects of machine actionability. - + From f2da7a520d8ed3c82f77af0caacd44fc0e00e1ca Mon Sep 17 00:00:00 2001 From: Johannes Liermann Date: Thu, 15 Jan 2026 17:00:22 +0100 Subject: [PATCH 05/52] refactor: replace IntroButton with FeatureButton --- docs/00_intro/00_intro.mdx | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/docs/00_intro/00_intro.mdx b/docs/00_intro/00_intro.mdx index 4aae9469..8d73f03b 100644 --- a/docs/00_intro/00_intro.mdx +++ b/docs/00_intro/00_intro.mdx @@ -5,7 +5,7 @@ id: "intro" --- import useBaseUrl from "@docusaurus/useBaseUrl"; -import IntroButton from "@site/src/components/IntroButton.js"; +import FeatureButton from "@site/src/components/features/FeatureButton.js"; Data LifeCycle Date: Thu, 15 Jan 2026 17:00:30 +0100 Subject: [PATCH 06/52] refactor: enhance FeatureButton styling and pass index prop from Features --- src/components/features/FeatureButton.js | 13 ++++++++----- src/components/features/Features.js | 3 ++- src/css/Features.module.css | 13 +++++++++++++ src/pages/index.js | 2 +- 4 files changed, 24 insertions(+), 7 deletions(-) diff --git a/src/components/features/FeatureButton.js b/src/components/features/FeatureButton.js index f4bab334..f1a1995e 100644 --- a/src/components/features/FeatureButton.js +++ b/src/components/features/FeatureButton.js @@ -6,11 +6,14 @@ import styles from "@site/src/css/Features.module.css"; import clsx from "clsx"; function FeatureButton({ url, imgUrl, text, ...props }) { - let classes = clsx("button", props.classes, styles.featureButton); - - console.log(props); - - console.log(classes); + let classes = clsx( + "button", + { "button--primary": props.index }, + { "button--secondary": !props.index }, + props.classes, + { [styles.featureButton]: props.index }, + { [styles.featureButtonSecondary]: !props.index }, + ); const width = props?.width ?? "120px"; diff --git a/src/components/features/Features.js b/src/components/features/Features.js index 0132cdbd..3ae9d801 100644 --- a/src/components/features/Features.js +++ b/src/components/features/Features.js @@ -1,7 +1,7 @@ import ButtonContainer from "./ButtonContainer"; import FeatureButton from "./FeatureButton"; -function Features({ featureList, classes }) { +function Features({ featureList, classes, index }) { return ( {featureList.map((feature, idx) => ( @@ -11,6 +11,7 @@ function Features({ featureList, classes }) { imgUrl={feature.imgUrl} text={feature.text} classes={classes} + index={index} /> ))} diff --git a/src/css/Features.module.css b/src/css/Features.module.css index 80a55a14..6ffe458c 100644 --- a/src/css/Features.module.css +++ b/src/css/Features.module.css @@ -19,6 +19,19 @@ font-size: 1.1rem; } +.featureButtonSecondary { + display: flex; + flex-direction: column; + align-items: center; + width: var(--n4c-button-secondary-width); + font-size: 13pt; +} + +.featureButtonSecondary > * { + text-align: center; + word-wrap: break-word; +} + .featureSvg { display: flex; justify-content: center; diff --git a/src/pages/index.js b/src/pages/index.js index 8a8debea..cf2771df 100644 --- a/src/pages/index.js +++ b/src/pages/index.js @@ -65,7 +65,7 @@ export default function Home() { - + From 0c23c2e32ea2ed87507c60289fd2aa9ff397865e Mon Sep 17 00:00:00 2001 From: Johannes Liermann Date: Thu, 15 Jan 2026 17:10:58 +0100 Subject: [PATCH 07/52] refactor: update FeatureButton styles and remove unused secondary button styles --- src/components/features/FeatureButton.js | 4 ++-- src/css/Features.module.css | 16 +++------------- 2 files changed, 5 insertions(+), 15 deletions(-) diff --git a/src/components/features/FeatureButton.js b/src/components/features/FeatureButton.js index f1a1995e..d5036b73 100644 --- a/src/components/features/FeatureButton.js +++ b/src/components/features/FeatureButton.js @@ -11,8 +11,8 @@ function FeatureButton({ url, imgUrl, text, ...props }) { { "button--primary": props.index }, { "button--secondary": !props.index }, props.classes, - { [styles.featureButton]: props.index }, - { [styles.featureButtonSecondary]: !props.index }, + styles.featureButton, + { [styles.featureButtonIndex]: props.index }, ); const width = props?.width ?? "120px"; diff --git a/src/css/Features.module.css b/src/css/Features.module.css index 6ffe458c..7140d0a7 100644 --- a/src/css/Features.module.css +++ b/src/css/Features.module.css @@ -13,23 +13,13 @@ flex-direction: column; align-items: center; background-color: unset; - border: none; width: var(--n4c-button-width); - padding: var(--n4c-button-vpad) var(--n4c-button-hpad); + margin: var(--n4c-button-vpad); font-size: 1.1rem; } -.featureButtonSecondary { - display: flex; - flex-direction: column; - align-items: center; - width: var(--n4c-button-secondary-width); - font-size: 13pt; -} - -.featureButtonSecondary > * { - text-align: center; - word-wrap: break-word; +.featureButtonIndex { + border: none; } .featureSvg { From 38b32750f1904e5504409ed751bc78419a3a2a21 Mon Sep 17 00:00:00 2001 From: Johannes Liermann Date: Thu, 15 Jan 2026 17:12:56 +0100 Subject: [PATCH 08/52] refactor: replace N4CFeatures with Features component and add domains data --- docs/10_domains/00_domain_guide.mdx | 7 ++++--- docs/10_domains/domains.js | 31 +++++++++++++++++++++++++++++ 2 files changed, 35 insertions(+), 3 deletions(-) create mode 100644 docs/10_domains/domains.js diff --git a/docs/10_domains/00_domain_guide.mdx b/docs/10_domains/00_domain_guide.mdx index fc6895b0..6fe8236d 100644 --- a/docs/10_domains/00_domain_guide.mdx +++ b/docs/10_domains/00_domain_guide.mdx @@ -4,7 +4,8 @@ slug: "/domain_guide" id: "domains_guide" --- -import N4CFeatures from '/src/components/N4CFeatures.js'; +import Features from "@site/src/components/features/Features"; +import domains from "./domains"; Looking for information on managing research data in chemistry? Choose your chemical domain and find discipline-specific help on research data management. @@ -18,8 +19,8 @@ The domain-specific profiles provide an overview of the individual RDM steps. Th - data producing methods (including a table with recommendations on interoperable open file formats) - data analysis - publication of research data -::: + ::: Click on a button below to get started with your chemical domain. The domain-specific profiles will be continuously updated based on new developments and feedback. - + diff --git a/docs/10_domains/domains.js b/docs/10_domains/domains.js new file mode 100644 index 00000000..1c8e7e4d --- /dev/null +++ b/docs/10_domains/domains.js @@ -0,0 +1,31 @@ +import Translate from "@docusaurus/Translate"; + +const domains = [ + { + text: Analytical Chemistry, + imgUrl: "/img/nfdi4chem_Analytical_Chemistry.svg", + url: "/docs/analytical_chemistry", + }, + { + text: Electrochemistry, + imgUrl: "/img/nfdi4chem_Electrochemistry.svg", + url: "/docs/electrochemistry", + }, + { + text: Pharmaceutical Chemistry, + imgUrl: "/img/nfdi4chem_Medicinal-Pharmaceutical_Chemistry.svg", + url: "/docs/pharmaceutical_chemistry", + }, + { + text: Physical Chemistry, + imgUrl: "/img/nfdi4chem_Physial_Chemistry.svg", + url: "/docs/physical_chemistry", + }, + { + text: Synthetic Chemistry, + imgUrl: "/img/nfdi4chem_Synthetic_Chemistry.svg", + url: "/docs/synthetic_chemistry", + }, +]; + +export default domains; From 456542526a33a9cb4d63695cf7a10017852df272 Mon Sep 17 00:00:00 2001 From: Johannes Liermann Date: Thu, 15 Jan 2026 17:29:08 +0100 Subject: [PATCH 09/52] refactor: replace N4CFeatures with Features component and add roles data --- docs/20_role/00_role_guide.mdx | 7 ++++--- docs/20_role/roles.js | 31 +++++++++++++++++++++++++++++++ 2 files changed, 35 insertions(+), 3 deletions(-) create mode 100644 docs/20_role/roles.js diff --git a/docs/20_role/00_role_guide.mdx b/docs/20_role/00_role_guide.mdx index 5e854c68..775d084d 100644 --- a/docs/20_role/00_role_guide.mdx +++ b/docs/20_role/00_role_guide.mdx @@ -4,7 +4,8 @@ slug: "/role_guide" id: "role_guide" --- -import N4CFeatures from '/src/components/N4CFeatures.js'; +import Features from "@site/src/components/features/Features"; +import roles from "./roles"; Looking for information on managing research data in chemistry? Choose your role and find solutions for role-specific data management issues. @@ -14,8 +15,8 @@ The role pages provide an overview of the individual RDM steps. The following to - motivation - how to start - what RDM aspects are particularly relevant to your role -::: + ::: Click on a button below to get started with your role. - \ No newline at end of file + diff --git a/docs/20_role/roles.js b/docs/20_role/roles.js new file mode 100644 index 00000000..2f53c3d1 --- /dev/null +++ b/docs/20_role/roles.js @@ -0,0 +1,31 @@ +import Translate from "@docusaurus/Translate"; + +const roles = [ + { + text: Research Group Leader, + imgUrl: "/img/nfdi4chem_Research_Group_Leader.svg", + url: "/docs/research_group_leader", + }, + { + text: Research Group Member, + imgUrl: "/img/nfdi4chem_Research_Group_Member.svg", + url: "/docs/research_group_member", + }, + { + text: Student, + imgUrl: "/img/nfdi4chem_Student.svg", + url: "/docs/student", + }, + { + text: Data Steward, + imgUrl: "/img/nfdi4chem_Data_Steward.svg", + url: "/docs/data_steward", + }, + { + text: Core Facility Manager, + imgUrl: "/img/nfdi4chem_Core_Facility_Manager.svg", + url: "/docs/core_facility_manager", + }, +]; + +export default roles; From 020bd41f36d9310f1b2c99073a1d2e402d5234f3 Mon Sep 17 00:00:00 2001 From: Johannes Liermann Date: Thu, 15 Jan 2026 17:33:00 +0100 Subject: [PATCH 10/52] refactor: replace N4CFeatures with Features component and add stakeholders data --- .../28_publishing_standards_intro.mdx | 12 ++++++----- .../70_publishing_standards/stakeholders.js | 21 +++++++++++++++++++ 2 files changed, 28 insertions(+), 5 deletions(-) create mode 100644 docs/50_data_publication/70_publishing_standards/stakeholders.js diff --git a/docs/50_data_publication/70_publishing_standards/28_publishing_standards_intro.mdx b/docs/50_data_publication/70_publishing_standards/28_publishing_standards_intro.mdx index c59c69bf..a7031899 100644 --- a/docs/50_data_publication/70_publishing_standards/28_publishing_standards_intro.mdx +++ b/docs/50_data_publication/70_publishing_standards/28_publishing_standards_intro.mdx @@ -4,21 +4,23 @@ slug: "/publishing_standards" id: "publishing_standards_intro" --- -import N4CFeatures from '/src/components/N4CFeatures.js'; +import Features from "@site/src/components/features/Features"; +import stakeholders from "./stakeholders"; :::info Info: Authors, academic publishers and research data infrastructure providers are the target audiences for these standards. ::: -On these pages we collect a non-exhaustive list of data publishing standards, formulated as principles, that have been developed within the NFDI4Chem Publication Standards project. These standards are intended to implement the [FAIR Data Principles](/docs/fair/) with respect to data publishing workflows. The main objective of these standards is to improve the quality of metadata and streamline publishing workflows, including the manuscript peer-review process with corresponding datasets published in research data repositories. +On these pages we collect a non-exhaustive list of data publishing standards, formulated as principles, that have been developed within the NFDI4Chem Publication Standards project. These standards are intended to implement the [FAIR Data Principles](/docs/fair/) with respect to data publishing workflows. The main objective of these standards is to improve the quality of metadata and streamline publishing workflows, including the manuscript peer-review process with corresponding datasets published in research data repositories. -Click on a button below to get started with standards for authors, academic publishers and infrastructure providers. These standards will be continuously updated. +Click on a button below to get started with standards for authors, academic publishers and infrastructure providers. These standards will be continuously updated. - + :::danger Notice: For more generic information for authors on publishing in field-specific and generic, multidisciplinary repositories such as publishing data in open formats or providing machine-readable chemical structures alongside the analytical data, please have a look to our page on [Best-Practices](/docs/best_practice/). ::: ----- +--- + Main authors: [ORCID:0000-0003-4480-8661](https://orcid.org/0000-0003-4480-8661), [ORCID: 0000-0002-6243-2840](https://orcid.org/0000-0002-6243-2840) diff --git a/docs/50_data_publication/70_publishing_standards/stakeholders.js b/docs/50_data_publication/70_publishing_standards/stakeholders.js new file mode 100644 index 00000000..3d19370f --- /dev/null +++ b/docs/50_data_publication/70_publishing_standards/stakeholders.js @@ -0,0 +1,21 @@ +import Translate from "@docusaurus/Translate"; + +const stakeholders = [ + { + text: Authors, + imgUrl: "/img/nfdi4chem_Research_Group_Member.svg", + url: "/docs/publishing_standards_authors", + }, + { + text: Academic Publishers, + imgUrl: "/img/nfdi4chem_Student.svg", + url: "/docs/publishing_standards_publishers", + }, + { + text: Infrastructure Providers, + imgUrl: "/img/nfdi4chem_Core_Facility_Manager.svg", + url: "/docs/publishing_standards_infrastructure", + }, +]; + +export default stakeholders; From 07cf1aa26d1306b66bb02ff54fba1b07d5ed3699 Mon Sep 17 00:00:00 2001 From: Johannes Liermann Date: Thu, 15 Jan 2026 17:50:31 +0100 Subject: [PATCH 11/52] refactor: replace IntroButton with FeatureButton in data guide, smart lab, and lead by example sections --- docs/30_data/00_data_guide.mdx | 43 ++++++++++++++----- docs/40_smartlab/00_smartlab.mdx | 4 +- .../51_lbe/00_lbe_intro.mdx | 11 +++-- 3 files changed, 42 insertions(+), 16 deletions(-) diff --git a/docs/30_data/00_data_guide.mdx b/docs/30_data/00_data_guide.mdx index eaa8afad..ef92e5ee 100644 --- a/docs/30_data/00_data_guide.mdx +++ b/docs/30_data/00_data_guide.mdx @@ -1,50 +1,71 @@ --- title: "Guide for Handling Data" slug: "/data_guide" -id : "data_guide" - +id: "data_guide" --- -import IntroButton from '@site/src/components/IntroButton.js' +import FeatureButton from "@site/src/components/features/FeatureButton"; :::info Guidance for getting started: In this section, you can find information and resources about important topics and how to handle your data. These overarching concepts will provide key information and recommendations (such as what software might be useful to you) and refer you to other appropriate pages within the knowledge base or external resources. ::: - ### Data Management Plan - A data management plan (DMP) describes the strategies and measures for handling research data during and after a project. Its aim is to address and define the technical, organisational and legal aspects of research data management in a clearly defined document well in advance. Find out more about DMPs, how to write one and what tools are available: - + ### Data Organisation Learn how to organise your data, e.g. via appropriate file naming conventions and folder structures. In this context, data versioning, metadata & file formats are also introduced. - + ### Documentation Find out more about the tools, resources and software that can support you with data documentation. - + ### Data Storage and Archiving Storing and and archiving your data needs to be carefully considered. How many copies? Where? What access do I grant? Find out more: - + ### Data Publishing Want to make your data available to others? Not quite sure how or where to publish your data? Find out more: - + ### How to choose the right repository Not sure which repository is the right one for your data? Find out more about selected reposoitories and what data types they are appropriate for: - \ No newline at end of file + diff --git a/docs/40_smartlab/00_smartlab.mdx b/docs/40_smartlab/00_smartlab.mdx index 109b8c95..6178eefc 100644 --- a/docs/40_smartlab/00_smartlab.mdx +++ b/docs/40_smartlab/00_smartlab.mdx @@ -4,7 +4,7 @@ slug: "/smartlab" id: "smartlab" --- -import IntroButton from "@site/src/components/IntroButton.js"; +import FeatureButton from "@site/src/components/features/FeatureButton"; import useBaseUrl from "@docusaurus/useBaseUrl"; # Smart Laboratory (Smart Lab) @@ -19,7 +19,7 @@ In this section, key components of the smart lab will be introduced to you. ## Get started: - + + +--- ----- Main author: [ORCID:0000-0003-4480-8661](https://orcid.org/0000-0003-4480-8661) From 78e48429d1cff1d75c7f295787d6e8caeb9576ea Mon Sep 17 00:00:00 2001 From: Johannes Liermann Date: Thu, 15 Jan 2026 17:58:43 +0100 Subject: [PATCH 12/52] refactor: remove IntroButton and N4CFeatures components --- src/components/IntroButton.js | 26 ------ src/components/N4CFeatures.js | 156 ---------------------------------- 2 files changed, 182 deletions(-) delete mode 100644 src/components/IntroButton.js delete mode 100644 src/components/N4CFeatures.js diff --git a/src/components/IntroButton.js b/src/components/IntroButton.js deleted file mode 100644 index 5c05bb8c..00000000 --- a/src/components/IntroButton.js +++ /dev/null @@ -1,26 +0,0 @@ -import useBaseUrl from "@docusaurus/useBaseUrl"; - -import styles from "@site/src/css/N4CFeatures.module.css"; -import clsx from "clsx"; - -export default function IntroButton(props) { - return ( - - ); -} diff --git a/src/components/N4CFeatures.js b/src/components/N4CFeatures.js deleted file mode 100644 index 43e40ebb..00000000 --- a/src/components/N4CFeatures.js +++ /dev/null @@ -1,156 +0,0 @@ -import Link from "@docusaurus/Link"; -import useBaseUrl from "@docusaurus/useBaseUrl"; -import Translate from "@docusaurus/Translate"; - -import styles from "@site/src/css/N4CFeatures.module.css"; -import clsx from "clsx"; - -const features = { - entry: [ - { - title: Domains, - svg: "/img/nfdi4chem_Domains_white.svg", - link: "/docs/domain_guide", - }, - { - title: Roles, - svg: "/img/nfdi4chem_Roles_white.svg", - link: "/docs/role_guide", - }, - { - title: Handling Data, - svg: "/img/nfdi4chem_Handling_Data_white.svg", - link: "/docs/data_guide", - }, - { - title: Electronic Lab Notebooks, - svg: "/img/nfdi4chem_SmartLab_white.svg", - link: "/docs/smartlab", - }, - { - title: Data Publishing, - svg: "/img/nfdi4chem_Data_Publication_white.svg", - link: "/docs/data_publishing", - }, - ], - domains: [ - { - title: Analytical Chemistry, - svg: "/img/nfdi4chem_Analytical_Chemistry.svg", - link: "/docs/analytical_chemistry", - }, - { - title: Electrochemistry, - svg: "/img/nfdi4chem_Electrochemistry.svg", - link: "/docs/electrochemistry", - }, - { - title: Pharmaceutical Chemistry, - svg: "/img/nfdi4chem_Medicinal-Pharmaceutical_Chemistry.svg", - link: "/docs/pharmaceutical_chemistry", - }, - { - title: Physical Chemistry, - svg: "/img/nfdi4chem_Physial_Chemistry.svg", - link: "/docs/physical_chemistry", - }, - { - title: Synthetic Chemistry, - svg: "/img/nfdi4chem_Synthetic_Chemistry.svg", - link: "/docs/synthetic_chemistry", - }, - ], - roles: [ - { - title: Research Group Leader, - svg: "/img/nfdi4chem_Research_Group_Leader.svg", - link: "/docs/research_group_leader", - }, - { - title: Research Group Member, - svg: "/img/nfdi4chem_Research_Group_Member.svg", - link: "/docs/research_group_member", - }, - { - title: Student, - svg: "/img/nfdi4chem_Student.svg", - link: "/docs/student", - }, - { - title: Data Steward, - svg: "/img/nfdi4chem_Data_Steward.svg", - link: "/docs/data_steward", - }, - { - title: Core Facility Manager, - svg: "/img/nfdi4chem_Core_Facility_Manager.svg", - link: "/docs/core_facility_manager", - }, - ], - stakeholders_data_publishing: [ - { - title: Authors, - svg: "/img/nfdi4chem_Research_Group_Member.svg", - link: "/docs/publishing_standards_authors", - }, - { - title: Academic Publishers, - svg: "/img/nfdi4chem_Student.svg", - link: "/docs/publishing_standards_publishers", - }, - { - title: Infrastructure Providers, - svg: "/img/nfdi4chem_Core_Facility_Manager.svg", - link: "/docs/publishing_standards_infrastructure", - }, - ], -}; - -function Feature({ title, svg, link, style }) { - return ( -
-
- {link ? ( - - {title} -
- {title} - - ) : ( -

{title}

- )} -
-
- ); -} - -export default function N4CFeatures({ feature }) { - var style = ""; - const featureList = features[feature]; - - if (feature == "entry") { - style = "button button--primary " + styles.featureButton; - } else { - style = "button button--secondary " + styles.featureButtonSecondary; - } - - return ( -
-
-
- {featureList.map((props, idx) => ( - - ))} -
-
-
- ); -} From 3985ce363d912d1418c5e2d728f210f55df8a275 Mon Sep 17 00:00:00 2001 From: Johannes Liermann Date: Thu, 15 Jan 2026 17:59:35 +0100 Subject: [PATCH 13/52] chore: formatting --- docs/30_data/10_dmp.mdx | 62 ++++++++++++++++++++--------------------- 1 file changed, 31 insertions(+), 31 deletions(-) diff --git a/docs/30_data/10_dmp.mdx b/docs/30_data/10_dmp.mdx index 6d3c8095..615c222d 100644 --- a/docs/30_data/10_dmp.mdx +++ b/docs/30_data/10_dmp.mdx @@ -25,38 +25,38 @@ A good DMP offers many practical benefits for everyday research: **Scientific & organisational benefits** -- Structured data documentation: Supports consistent workflows -- Facilitates collaboration: Especially useful in interdisciplinary or multi-site projects -- Knowledge transfer: Helps new team members get up to speed faster -- Reduces data loss: By planning backups and secure storage strategies early +- Structured data documentation: Supports consistent workflows +- Facilitates collaboration: Especially useful in interdisciplinary or multi-site projects +- Knowledge transfer: Helps new team members get up to speed faster +- Reduces data loss: By planning backups and secure storage strategies early **Visibility & reproducibility** -- Increases reusability: Clear metadata and standardized formats improve data usability for others -- Enhances research integrity: Transparent documentation enables reproducibility and trust +- Increases reusability: Clear metadata and standardized formats improve data usability for others +- Enhances research integrity: Transparent documentation enables reproducibility and trust **Compliance with funders** -- A DMP or considerations of handling research data are often required by funding agencies (e.g., EU, DFG, BMFTR) -- It supports Open Science practices, compliance with the FAIR data principles and long-term data accessibility +- A DMP or considerations of handling research data are often required by funding agencies (e.g., EU, DFG, BMFTR) +- It supports Open Science practices, compliance with the FAIR data principles and long-term data accessibility ## What topics should a DMP cover? In chemistry, a DMP typically addresses the following questions: -- What kind of data will be generated? - e.g., spectra, chromatograms, reaction parameters, synthesis steps -- How will the data be documented? - Including metadata standards and tools (e.g., ELNs, repositories, guidelines) -- Where and how will the data be stored? - Local infrastructure, institutional servers, cloud services -- Who will have access to the data? - Access rights, handling of sensitive data, role-based access control -- How will the data be shared, published and/or archived? - Repositories like RADAR4Chem and Zenodo, DOI assignment, long-term availability -- What about legal, ethical, or copyright issues? - Especially relevant in collaborative or industrial research settings - Includes e.g., the selection of licenses and compliance with contractual or institutional requirements +- What kind of data will be generated? + e.g., spectra, chromatograms, reaction parameters, synthesis steps +- How will the data be documented? + Including metadata standards and tools (e.g., ELNs, repositories, guidelines) +- Where and how will the data be stored? + Local infrastructure, institutional servers, cloud services +- Who will have access to the data? + Access rights, handling of sensitive data, role-based access control +- How will the data be shared, published and/or archived? + Repositories like RADAR4Chem and Zenodo, DOI assignment, long-term availability +- What about legal, ethical, or copyright issues? + Especially relevant in collaborative or industrial research settings + Includes e.g., the selection of licenses and compliance with contractual or institutional requirements ## Which tool can I use to write a DMP? @@ -64,12 +64,12 @@ The Research Data Management Organizer (RDMO) is a free online tool that is spec **Benefits of using RDMO:** -- Supports your project throughout its entire life cycle, from planning to data publication and beyond -- Centralizes all relevant data management tasks and information in one place -- Available in both English and German -- Includes multiple DMP templates adaptable to different funder requirements -- Enables collaboration by assigning tasks to project partners and team members -- Offers import/export functions and supports a variety of download formats for further processing +- Supports your project throughout its entire life cycle, from planning to data publication and beyond +- Centralizes all relevant data management tasks and information in one place +- Available in both English and German +- Includes multiple DMP templates adaptable to different funder requirements +- Enables collaboration by assigning tasks to project partners and team members +- Offers import/export functions and supports a variety of download formats for further processing ## How do I get support in writing my DMP? @@ -78,7 +78,7 @@ The catalogue of questions is available as a downloadable text document or can b ## Sources and further information -- [Publication: Road to a Chemistry-Specific Data Management Plan](https://datascience.codata.org/articles/10.5334/dsj-2024-021) -- [Practical Guide to the International Alignment of Research Data Management - Extended Edition](https://doi.org/10.5281/zenodo.4915862) -- [Horizon Europe DMP Template](https://ec.europa.eu/research/participants/data/ref/h2020/other/gm/reporting/h2020-tpl-oa-data-mgt-plan-annotated_en.pdf) -- https://rdmkit.elixir-europe.org/data_management_plan +- [Publication: Road to a Chemistry-Specific Data Management Plan](https://datascience.codata.org/articles/10.5334/dsj-2024-021) +- [Practical Guide to the International Alignment of Research Data Management - Extended Edition](https://doi.org/10.5281/zenodo.4915862) +- [Horizon Europe DMP Template](https://ec.europa.eu/research/participants/data/ref/h2020/other/gm/reporting/h2020-tpl-oa-data-mgt-plan-annotated_en.pdf) +- https://rdmkit.elixir-europe.org/data_management_plan From 699e42df7cd3a8fbd7599c942c51c7d3a4c08495 Mon Sep 17 00:00:00 2001 From: Johannes Liermann Date: Thu, 15 Jan 2026 18:06:36 +0100 Subject: [PATCH 14/52] feat: add resource buttons to dmp article --- docs/30_data/10_dmp.mdx | 17 +++++++++++++++++ 1 file changed, 17 insertions(+) diff --git a/docs/30_data/10_dmp.mdx b/docs/30_data/10_dmp.mdx index 615c222d..7f46577c 100644 --- a/docs/30_data/10_dmp.mdx +++ b/docs/30_data/10_dmp.mdx @@ -3,6 +3,8 @@ title: "Data Management Plan" slug: "/dmp" --- +import Features from "@site/src/components/features/Features"; + # Data Management Plan (DMP) ## Introduction @@ -76,6 +78,21 @@ The Research Data Management Organizer (RDMO) is a free online tool that is spec NFDI4Chem offers a chemistry-specific Data Management Plan (DMP) template designed to guide researchers through the process of writing a DMP by answering structured questions. This template is based on a checklist provided by the German Research Foundation (DFG), enriched with chemistry-relevant content and supplemented with additional questions to ensure clarity and completeness. The catalogue of questions is available as a downloadable text document or can be used directly within the Research Data Management Organizer (RDMO). + + ## Sources and further information - [Publication: Road to a Chemistry-Specific Data Management Plan](https://datascience.codata.org/articles/10.5334/dsj-2024-021) From 5320f84bb063a43008df4d0089154d6b04418cb0 Mon Sep 17 00:00:00 2001 From: Johannes Liermann Date: Thu, 15 Jan 2026 18:23:15 +0100 Subject: [PATCH 15/52] fix: add alt attribute to image in FeatureButton component for accessibility --- src/components/features/FeatureButton.js | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/components/features/FeatureButton.js b/src/components/features/FeatureButton.js index d5036b73..1f1f0b57 100644 --- a/src/components/features/FeatureButton.js +++ b/src/components/features/FeatureButton.js @@ -20,7 +20,7 @@ function FeatureButton({ url, imgUrl, text, ...props }) { return (
- + {text}
{text}
From 333ce3788833e47d02579f43b2fd72d872eaf06d Mon Sep 17 00:00:00 2001 From: Johannes Liermann Date: Thu, 15 Jan 2026 18:28:02 +0100 Subject: [PATCH 16/52] feat: add script to count articles and generate a table of contents --- scripts/articleCount.sh | 26 ++++++++++++++++++++++++++ 1 file changed, 26 insertions(+) create mode 100644 scripts/articleCount.sh diff --git a/scripts/articleCount.sh b/scripts/articleCount.sh new file mode 100644 index 00000000..2020e679 --- /dev/null +++ b/scripts/articleCount.sh @@ -0,0 +1,26 @@ +#!/bin/bash + +# This script counts the number of articles (MDX files) in the 'docs' directory +# and assembles a table of contents with their titles, slugs, and number of words. + +DOCS_DIR="../docs" +OUTPUT_FILE="article_count.md" + +echo "# Article Count" > $OUTPUT_FILE +echo "" >> $OUTPUT_FILE +echo "| Title | Slug | Word Count |" >> $OUTPUT_FILE +echo "|-------|------|------------|" >> $OUTPUT_FILE + +for file in $(find $DOCS_DIR -name "*.mdx"); do + # Extract title from the first line (assuming it's in the format: # Title) + title=$(grep -m 1 '^# ' "$file" | sed 's/^# //') + + # Extract slug from frontmatter + slug=$(grep -m 1 'slug:' "$file" | sed 's/slug: "//;s/"//') + + # Count words in the file + word_count=$(wc -w < "$file") + + # Append to output file + echo "| $title | $slug | $word_count |" >> $OUTPUT_FILE +done From 18bf755386e94de53466ccb356f83425301334f4 Mon Sep 17 00:00:00 2001 From: Johannes Liermann Date: Thu, 15 Jan 2026 18:31:58 +0100 Subject: [PATCH 17/52] fix: update article counting script to handle both MD and MDX files and improve output format --- .gitignore | 4 +++- scripts/articleCount.sh | 15 +++++++++++---- 2 files changed, 14 insertions(+), 5 deletions(-) diff --git a/.gitignore b/.gitignore index ef957cf7..4b6b2e59 100644 --- a/.gitignore +++ b/.gitignore @@ -26,4 +26,6 @@ yarn.lock docusaurus.config.js .Rproj.user knowledge_base.Rproj -.vscode \ No newline at end of file +.vscode + +article_count.md \ No newline at end of file diff --git a/scripts/articleCount.sh b/scripts/articleCount.sh index 2020e679..8bdfc214 100644 --- a/scripts/articleCount.sh +++ b/scripts/articleCount.sh @@ -1,6 +1,6 @@ #!/bin/bash -# This script counts the number of articles (MDX files) in the 'docs' directory +# This script counts the number of articles (MD or MDX files) in the 'docs' directory # and assembles a table of contents with their titles, slugs, and number of words. DOCS_DIR="../docs" @@ -8,19 +8,26 @@ OUTPUT_FILE="article_count.md" echo "# Article Count" > $OUTPUT_FILE echo "" >> $OUTPUT_FILE -echo "| Title | Slug | Word Count |" >> $OUTPUT_FILE +echo "| Title | Slug | MD/MDX file path |Word Count |" >> $OUTPUT_FILE echo "|-------|------|------------|" >> $OUTPUT_FILE -for file in $(find $DOCS_DIR -name "*.mdx"); do +for file in $(find $DOCS_DIR -name "*.mdx" -o -name "*.md"); do # Extract title from the first line (assuming it's in the format: # Title) + # If no # header is given, try to find the title from frontmatter title=$(grep -m 1 '^# ' "$file" | sed 's/^# //') + if [ -z "$title" ]; then + title=$(grep -m 1 'title:' "$file" | sed 's/title: "//;s/"//') + fi # Extract slug from frontmatter slug=$(grep -m 1 'slug:' "$file" | sed 's/slug: "//;s/"//') + # Relative file path + relative_path=${file#"$DOCS_DIR/"} + # Count words in the file word_count=$(wc -w < "$file") # Append to output file - echo "| $title | $slug | $word_count |" >> $OUTPUT_FILE + echo "| $title | $slug | $relative_path | $word_count |" >> $OUTPUT_FILE done From 89629680a9b4ecd2c3d3d31bc79786d5c00f6da5 Mon Sep 17 00:00:00 2001 From: Johannes Liermann Date: Thu, 15 Jan 2026 19:13:29 +0100 Subject: [PATCH 18/52] fix: remove linebreaks from title, slug, relative path, and word count in article counting script --- scripts/articleCount.sh | 7 +++++++ 1 file changed, 7 insertions(+) diff --git a/scripts/articleCount.sh b/scripts/articleCount.sh index 8bdfc214..2bb2d8ed 100644 --- a/scripts/articleCount.sh +++ b/scripts/articleCount.sh @@ -27,6 +27,13 @@ for file in $(find $DOCS_DIR -name "*.mdx" -o -name "*.md"); do # Count words in the file word_count=$(wc -w < "$file") + + # Remove linebreaks + + title=$(echo $title | tr -d '\n' | tr -s ' ') + slug=$(echo $slug | tr -d '\n' | tr -s ' ') + relative_path=$(echo $relative_path | tr -d '\n' | tr -s ' ') + word_count=$(echo $word_count | tr -d '\n' | tr -s ' ') # Append to output file echo "| $title | $slug | $relative_path | $word_count |" >> $OUTPUT_FILE From e06242da2c73f209829f4f15fb45e8903ece8289 Mon Sep 17 00:00:00 2001 From: Johannes Liermann Date: Fri, 16 Jan 2026 13:19:17 +0100 Subject: [PATCH 19/52] feat: generalize props drilling to button component --- src/components/features/Features.js | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/components/features/Features.js b/src/components/features/Features.js index 3ae9d801..5fdcf380 100644 --- a/src/components/features/Features.js +++ b/src/components/features/Features.js @@ -1,7 +1,7 @@ import ButtonContainer from "./ButtonContainer"; import FeatureButton from "./FeatureButton"; -function Features({ featureList, classes, index }) { +function Features({ featureList, index, ...props }) { return ( {featureList.map((feature, idx) => ( @@ -10,8 +10,8 @@ function Features({ featureList, classes, index }) { url={feature.url} imgUrl={feature.imgUrl} text={feature.text} - classes={classes} index={index} + {...props} /> ))} From 6755d9816b809b9c0f47bf9d84a643381b7c3b9b Mon Sep 17 00:00:00 2001 From: Johannes Liermann Date: Fri, 16 Jan 2026 13:26:07 +0100 Subject: [PATCH 20/52] fix: update FeatureButton component to use maxWidth style for images --- src/components/features/FeatureButton.js | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/components/features/FeatureButton.js b/src/components/features/FeatureButton.js index 1f1f0b57..736a707c 100644 --- a/src/components/features/FeatureButton.js +++ b/src/components/features/FeatureButton.js @@ -20,7 +20,7 @@ function FeatureButton({ url, imgUrl, text, ...props }) { return (
- {text} + {text}
{text}
From a94812c39db35c5547cd0a1507be79a0d1dba687 Mon Sep 17 00:00:00 2001 From: Johannes Liermann Date: Fri, 16 Jan 2026 13:26:18 +0100 Subject: [PATCH 21/52] fix: adjust text alignment and white-space handling for feature button elements --- src/css/Features.module.css | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/src/css/Features.module.css b/src/css/Features.module.css index 7140d0a7..98a466db 100644 --- a/src/css/Features.module.css +++ b/src/css/Features.module.css @@ -30,3 +30,8 @@ height: 110px; margin-top: 5px; } + +.featureButton * { + text-align: center; + white-space: normal; +} From f32af11dbff96173ed115503eb57ef924d205f04 Mon Sep 17 00:00:00 2001 From: Johannes Liermann Date: Fri, 16 Jan 2026 13:28:00 +0100 Subject: [PATCH 22/52] chore: update DMP support section with links to downloadable template and RDMO --- docs/30_data/10_dmp.mdx | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/docs/30_data/10_dmp.mdx b/docs/30_data/10_dmp.mdx index 7f46577c..0f17bcaa 100644 --- a/docs/30_data/10_dmp.mdx +++ b/docs/30_data/10_dmp.mdx @@ -76,7 +76,8 @@ The Research Data Management Organizer (RDMO) is a free online tool that is spec ## How do I get support in writing my DMP? NFDI4Chem offers a chemistry-specific Data Management Plan (DMP) template designed to guide researchers through the process of writing a DMP by answering structured questions. This template is based on a checklist provided by the German Research Foundation (DFG), enriched with chemistry-relevant content and supplemented with additional questions to ensure clarity and completeness. -The catalogue of questions is available as a downloadable text document or can be used directly within the Research Data Management Organizer (RDMO). + +The catalogue of questions is available as a [downloadable text document](https://doi.org/10.5281/zenodo.10948510) or can be used directly within the [Research Data Management Organizer (RDMO)](https://rdmo.nfdi4chem.de/). From a8097c072e3329184287e49f825cb972bc5f988d Mon Sep 17 00:00:00 2001 From: Johannes Liermann Date: Fri, 16 Jan 2026 13:33:01 +0100 Subject: [PATCH 23/52] chore: formatting --- static/assets/lbe.json | 1723 +++++++++++++++++++--------------------- 1 file changed, 813 insertions(+), 910 deletions(-) diff --git a/static/assets/lbe.json b/static/assets/lbe.json index a251a791..59f96b28 100644 --- a/static/assets/lbe.json +++ b/static/assets/lbe.json @@ -1,911 +1,814 @@ [ - { - "title": "Hydrogen bond redistribution effects in mixtures of protic ionic liquids sharing the same cation: non-ideal mixing with large negative mixing enthalpies", - "authors": "Benjamin Golub, Daniel Ondo, Viviane Overbeck, Ralf Ludwig, Dietmar Paschek", - "journal": "Physical Chemistry Chemical Physics", - "pubyear": 2022, - "linkpub": "https://doi.org/10.1039/D2CP01209J", - "linkdata": [ - { - "name": "RosDok", - "url": "https://doi.org/10.18453/rosdok_id00003537" - } - ], - "linkcomment": "curated by the publishing authors", - "description": "The dataset, curated by the publishing authors, includes data from molecular dynamics simulations and was published in RosDok. The dataset also includes documentation on PDF format. The RosDok DOI is listed in the references of the corresponding publication.", - "subdiscipline": [ - "physical chemistry" - ], - "tags": [ - "physical chemistry" - ] - }, - { - "title": "Linderazulen aus einer invasiven Pflanze - Delphi und sein violettes Wunder", - "authors": "Nils Keltsch, Viola Munzert, Klaus-Peter Zeller, Hans-Ullrich Siehl, Stefan Berger, Dieter Sicker", - "journal": "Chemie in unserer Zeit", - "pubyear": 2019, - "linkpub": "https://doi.org/10.1002/ciuz.201900868", - "linkdata": [ - { - "name": "RADAR4Chem", - "url": "https://doi.org/10.22000/786" - }, - { - "name": "Chemotion Repository", - "url": "https://doi.org/10.14272/LMVGRKPOXLBIFQ-UHFFFAOYSA-N.1" - }, - { - "name": "nmrXiv", - "url": "https://doi.org/10.57992/nmrxiv.p2" - } - ], - "linkcomment": "curated by Tillmann G. Fischer (IPB/NFDI4Chem)", - "description": "The dataset, prepared for publication under the NFDI4Chem stewardship and published in RADAR4Chem contains NMR, MS, UV-VIS and IR data. NMR data are provided in vendor format, as JCAMP-DX (MNova) and NMRium format including NMReDATA (SDfile). MS data are available in vendor formats and open format mzML. IR and UV-VIS data are accessible in tabular files and in JCAMP-DX format. The structure information on Linderazulene and Charmazulene and further supplementary information are provided as tables and SDfiles. The corresponding article does not contain a reference to the dataset, as published some years before the dataset was published.", - "subdiscipline": [ - "organic chemistry", - "analytical chemistry" - ], - "tags": [ - "natural products", - "NMR spectroscopy" - ] - }, - { - "title": "Die Polei-Minze im Wandel der Zeiten", - "authors": "Agneta Prasse, Viola Munzert, Elena José, Klaus-Peter Zeller, Hans-Ullrich Siehl, Stefan Berger, Dieter Sicker", - "journal": "Chemie in unserer Zeit", - "pubyear": 2019, - "linkpub": "https://doi.org/10.1002/ciuz.201800860", - "linkdata": [ - { - "name": "RADAR4Chem", - "url": "https://doi.org/10.22000/785" - }, - { - "name": "Chemotion Repository", - "url": "https://doi.org/10.14272/NZGWDASTMWDZIW-MRVPVSSYSA-N.1" - }, - { - "name": "nmrXiv", - "url": "https://doi.org/10.57992/nmrxiv.p16" - } - ], - "linkcomment": "curated by Tillmann G. Fischer (IPB/NFDI4Chem)", - "description": "The dataset, prepared for publication under NFDI4Chem stewardship and published in RADAR4Chem, contains NMR, MS and UV-VIS data in the instrument manufacturers formats as well as in open formats such as JCAMP-DX for NMR and UV-VIS data and mzML for MS data. Analytical data of CD spectroscopy and MS spectrometry were exported as tabular files and are also provided as CSV files. The structure information on (R)-+-Pulegon and supplementary information are provided as tabular files and as as SDfiles. The corresponding article does not contain a reference to the dataset, as published some years before the dataset was published.", - "subdiscipline": [ - "organic chemistry", - "analytical chemistry" - ], - "tags": [ - "natural products", - "NMR spectroscopy" - ] - }, - { - "title": "Karminsäure - Das Rot aus Cochenilleläusen", - "authors": "Franziska Schulze, Juliane Titus, Peter Mettke, Stefan Berger, Hans-Ullrich Siehl, Klaus-Peter Zeller, Dieter Sicker", - "journal": "Chemie in unserer Zeit", - "pubyear": 2013, - "linkpub": "https://doi.org/10.1002/ciuz.201300634", - "linkdata": [ - { - "name": "RADAR4Chem", - "url": "https://doi.org/10.22000/795" - }, - { - "name": "Chemotion Repository", - "url": "https://doi.org/10.14272/DGQLVPJVXFOQEV-JNVSTXMASA-N.1" - }, - { - "name": "nmrXiv", - "url": "https://doi.org/10.57992/nmrxiv.p17" - } - ], - "linkcomment": "curated by Tillmann G. Fischer (IPB/NFDI4Chem)", - "description": "The dataset, prepared for publication under the NFDI4Chem stewardship and published in RADAR4Chem contains NMR, MS, UV-VIS and CD data. NMR data was previously published in NMRShiftDB2 and are provided in vendor format together with NMReDATA (SDfile). MS data were converted in several different formats including mzML. UV-VIS data are available as tabular files and in JCAMP-DX format. The structure information on carminic acid and further supplementary information are provided in tabular files and as SDfile. The corresponding article does not contain a reference to the dataset, as published some years before the dataset was published.", - "subdiscipline": [ - "organic chemistry", - "analytical chemistry" - ], - "tags": [ - "natural products", - "NMR spectroscopy" - ] - }, - { - "title": "Resolving the different bulk moduli within individual soft nanogels using small-angle neutron scattering", - "authors": "Judith Elizabeth Houston, Lisa Fruhner, Alexis de la Cotte, Javier Rojo González, Alexander Valerievich Petrunin, Urs Gasser, Ralf Schweins, Jürgen Allgaier, Walter Richtering, Alberto Fernandez-Nieves, Andrea Scotti", - "journal": "Science Advances", - "pubyear": 2022, - "linkpub": "https://doi.org/10.1126/sciadv.abn6129", - "linkdata": [ - { - "name": "RADAR4Chem", - "url": "https://doi.org/10.22000/604" - }, - { - "name": "ILL Data Portal", - "url": "http://doi.org/10.5291/ILL-DATA.9-11-2067" - } - ], - "linkcomment": "curated by the publishing authors", - "description": "The dataset in RADAR4Chem, curated by the publishing authors, includes SANS data as tab separated text files. The corresponding article references the dataset in RADAR4Chem in the data and materials availability statement via its URL. Moreover, the article references a dataset in Institut Laue-Langevin (ILL) data portal repository via its DOI.", - "subdiscipline": [ - "physical chemistry" - ], - "tags": [ - "nanogels" - ] - }, - { - "title": "Manipulating electron transfer – the influence of substituents on novel copper guanidine quinolinyl complexes", - "authors": "Joshua Heck, Fabian Metz, Sören Buchenau, Melissa Teubner, Benjamin Grimm-Lebsanft, Thomas P. Spaniol, Alexander Hoffmann, Michael A. Rübhausen, Sonja Herres-Pawlis", - "journal": "Chemical Science", - "pubyear": 2022, - "linkpub": "https://doi.org/10.1039/D2SC02910C", - "linkdata": [ - { - "name": "RADAR4Chem", - "url": "https://doi.org/10.22000/613" - }, - { - "name": "Chemotion Repository", - "url": "https://doi.org/10.14272/reaction/SA-FUHFF-UHFFFADPSC-JHIAOWGCGN-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" - }, - { - "name": "Chemotion Repository", - "url": "https://doi.org/10.14272/reaction/SA-FUHFF-UHFFFADPSC-XNDIRRNFWB-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" - }, - { - "name": "Chemotion Repository", - "url": "https://doi.org/10.14272/reaction/SA-FUHFF-UHFFFADPSC-YLBKXSDEWV-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" - }, - { - "name": "Chemotion Repository", - "url": "https://doi.org/10.14272/reaction/SA-FUHFF-UHFFFADPSC-MTPUXEIATO-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" - }, - { - "name": "Chemotion Repository", - "url": "https://doi.org/10.14272/reaction/SA-FUHFF-UHFFFADPSC-DYIBODSCVM-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" - }, - { - "name": "Chemotion Repository", - "url": "https://doi.org/10.14272/reaction/SA-FUHFF-UHFFFADPSC-YSUUDYJLPD-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" - }, - { - "name": "Chemotion Repository", - "url": "https://doi.org/10.14272/reaction/SA-FUHFF-UHFFFADPSC-BRNGTXITIQ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" - }, - { - "name": "Chemotion Repository", - "url": "https://doi.org/10.14272/reaction/SA-FUHFF-UHFFFADPSC-ACOFZHHYLN-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" - }, - { - "name": "Chemotion Repository", - "url": "https://doi.org/10.14272/reaction/SA-FUHFF-UHFFFADPSC-QLLLYNCAUW-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" - }, - { - "name": "Chemotion Repository", - "url": "https://doi.org/10.14272/reaction/SA-FUHFF-UHFFFADPSC-YKNRUBPOGQ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" - }, - { - "name": "Chemotion Repository", - "url": "https://doi.org/10.14272/reaction/SA-FUHFF-UHFFFADPSC-ZJSFNHZUYT-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" - }, - { - "name": "Chemotion Repository", - "url": "https://doi.org/10.14272/reaction/SA-FUHFF-UHFFFADPSC-HXVOLPKNEJ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" - }, - { - "name": "Chemotion Repository", - "url": "https://doi.org/10.14272/reaction/SA-FUHFF-UHFFFADPSC-FYZDDQVKLM-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" - }, - { - "name": "Chemotion Repository", - "url": "https://doi.org/10.14272/reaction/SA-FUHFF-UHFFFADPSC-AOATVJLAFL-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" - }, - { - "name": "Chemotion Repository", - "url": "https://doi.org/10.14272/reaction/SA-FUHFF-UHFFFADPSC-XTTRESRELV-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" - }, - { - "name": "Chemotion Repository", - "url": "https://doi.org/10.14272/reaction/SA-FUHFF-UHFFFADPSC-MCYXBNUZMI-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" - }, - { - "name": "Chemotion Repository", - "url": "https://doi.org/10.14272/reaction/SA-FUHFF-UHFFFADPSC-NNDILYOKJA-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" - }, - { - "name": "Chemotion Repository", - "url": "https://doi.org/10.14272/reaction/SA-FUHFF-UHFFFADPSC-DMWOEMCLSH-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" - }, - { - "name": "Chemotion Repository", - "url": "https://doi.org/10.14272/reaction/SA-FUHFF-UHFFFADPSC-JZHZQROLCJ-UHFFFADPSC-NUHFF-MUHFF-NUHFF-ZZZ" - }, - { - "name": "Chemotion Repository", - "url": "https://doi.org/10.14272/reaction/SA-FUHFF-UHFFFADPSC-FNFSJYCLRP-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" - }, - { - "name": "Chemotion Repository", - "url": "https://doi.org/10.14272/reaction/SA-FUHFF-UHFFFADPSC-UMMQIWZYOP-UHFFFADPSC-NUHFF-LUHFF-NUHFF-ZZZ" - }, - { - "name": "Chemotion Repository", - "url": "https://doi.org/10.14272/reaction/SA-FUHFF-UHFFFADPSC-GCLZBRQZKM-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" - }, - { - "name": "Chemotion Repository", - "url": "https://doi.org/10.14272/reaction/SA-FUHFF-UHFFFADPSC-XYXSWFSTLI-UHFFFADPSC-NUHFF-LUHFF-NUHFF-ZZZ" - }, - { - "name": "Chemotion Repository", - "url": "https://doi.org/10.14272/reaction/SA-FUHFF-UHFFFADPSC-JBXRXORXEO-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" - }, - { - "name": "Chemotion Repository", - "url": "https://doi.org/10.14272/reaction/SA-FUHFF-UHFFFADPSC-GQFHEVHUGU-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" - }, - { - "name": "Chemotion Repository", - "url": "https://doi.org/10.14272/reaction/SA-FUHFF-UHFFFADPSC-UMXPYYQOWK-UHFFFADPSC-NUHFF-LUHFF-NUHFF-ZZZ" - }, - { - "name": "Chemotion Repository", - "url": "https://doi.org/10.14272/reaction/SA-FUHFF-UHFFFADPSC-JQDGMCVIMF-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" - }, - { - "name": "Chemotion Repository", - "url": "https://doi.org/10.14272/reaction/SA-FUHFF-UHFFFADPSC-DRQHCTISPL-UHFFFADPSC-NUHFF-LUHFF-NUHFF-ZZZ" - } - ], - "linkcomment": "curated by the publishing authors", - "description": "The dataset, curated by the publishing authors, includes reactions and sample data with its ATR-FTIP, HR-ESI-TOF-MS and 1H/13C NMR data published in Chemotion Repository. Data of DFT calculations is available in RADAR4Chem and referenced in the data availability statement of the corresponding publication. The supplementary information PDF, which reference datasets in Chemotion Repository via their DOI, and crystal structure data are available from the web page of the publisher. Please note that there were no Collection DOIs at the time of publication. Therefore, many dataset DOIs are reported.", - "subdiscipline": [ - "inorganic chemistry" - ], - "tags": [ - "copper complexes" - ] - }, - { - "title": "In-situ study of the impact of temperature and architecture on the interfacial structure of microgels", - "authors": "Steffen Bochenek, Fabrizio Camerin, Emanuela Zaccarelli, Armando Maestro, Maximilian M. Schmidt, Walter Richtering, Andrea Scotti", - "journal": "Nature Communications", - "pubyear": 2022, - "linkpub": "https://doi.org/10.1038/s41467-022-31209-3", - "linkdata": [ - { - "name": "RADAR4Chem", - "url": "https://doi.org/10.22000/603" - }, - { - "name": "ILL Data Portal", - "url": "https://doi.org/10.5291/ILL-DATA.EASY-462" - } - ], - "linkcomment": "curated by the publishing authors", - "description": "The datasets, curated by the publishing authors, includes raw, associated, and derived data of NR, DLS, AFM and SANS supporting the reported results. RADAR DOI as well as ePIC for archived dataset, identical to published dataset, are given in the data availability statement. The RADAR DOI is also listed listed in the references of the corresponding publication. The NR raw data used in the study are available in the ILL Data Portal repository.", - "subdiscipline": [ - "physical chemistry" - ], - "tags": [ - "macromolecules" - ] - }, - { - "title": "A risk based assessment approach for chemical mixtures from wastewater treatment plant effluents", - "authors": "Saskia Finckh, Liza-Marie Beckers, Wibke Busch, Eric Carmona, Valeria Dulio, Lena Kramer, Martin Krauss, Leo Posthuma, Tobias Schulze, Jaap Slootweg, Peter C. von der Ohe, Werner Brack", - "journal": "Environment International", - "pubyear": 2022, - "linkpub": "https://doi.org/10.1016/j.envint.2022.107234", - "linkdata": [ - { - "name": "Pangaea", - "url": "https://doi.pangaea.de/10.1594/PANGAEA.940755" - } - ], - "linkcomment": "curated by the publishing authors", - "description": "The dataset, curated by the publishing authors, includes results data, raw MS files, and processing data (MZmine, MZquant, Tracefinder) in Pangaea – a repository for geospatial data and environmental chemistry. Supplementary material of the corresponding publication includes a word document and a excel document.", - "subdiscipline": [ - "organic chemistry", - "analytical chemistry", - "environmental chemistry" - ], - "tags": [ - "mass spectrometry" - ] - }, - { - "title": "Improving the screening analysis of pesticide metabolites in human biomonitoring by combining high-throughput in vitro incubation and automated LC−HRMS data processing", - "authors": "Carolin Huber, Erik Müller, Tobias Schulze, Werner Brack, and Martin Krauss", - "journal": "Analytical Chemistry", - "pubyear": 2021, - "linkpub": "https://doi.org/10.1021/acs.analchem.1c00972", - "linkdata": [ - { - "name": "MetaboLights", - "url": "https://www.ebi.ac.uk/metabolights/MTBLS2402/descriptors" - }, - { - "name": "MassBank EU", - "url": "https://github.com/MassBank/MassBank-data/commit/691fe2429e33c883e56d5234277a6586a128cc5c" - }, - { - "name": "GitHub", - "url": "https://github.com/chufz/incubatoR" - } - ], - "linkcomment": "curated by the publishing authors", - "description": "The dataset, curated by the publishing authors, contain MS data and were published in MetaboLight, Massbank and MassBank-data/GitHub. All raw mass spectra were converted to the open format mzML format. The used code is available at GitHub and were referenced in the corresponding article.", - "subdiscipline": [ - "organic chemistry", - "analytical chemistry", - "metabolomics", - "epidemiology" - ], - "tags": [ - "mass spectrometry" - ] - }, - { - "title": "Desymmetrization strategy to achieve triptycene-based 3,6-dimethoxytriphenylenes via oxidative cyclodehydrogenation", - "authors": "Dennis Reinhard, Frank Rominger, Michael Mastalerz", - "journal": "European Journal of Organic Chemistry", - "pubyear": 2020, - "linkpub": "https://doi.org/10.1002/ejoc.202001073", - "linkdata": [ - { - "name": "heiDATA", - "url": "https://doi.org/10.11588/data/OH6757" - }, - { - "name": "CSD/CCDC", - "url": "https://doi.org/10.5517/ccdc.csd.cc25v89m" - } - ], - "linkcomment": "curated by the publishing authors", - "description": "The datasets, curated by the publishing authors, published in heiData, contains data of NMR, MS, IR in the instrument manufacturers formats.The IR data is also available in TSV format. Elemental analysis data is provided as JPG. Crystallographic data as CIF are available from CSD. References to a dataset in CSD is given in the supporting information PDF of the corresponding scientific publication.", - "subdiscipline": [ - "organic chemistry" - ], - "tags": [ - "Triptycene" - ] - }, - { - "title": "A dataset of 255,000 randomly selected and manually classified extracted ion chromatograms for evaluation of peak detection methods ", - "authors": "Erik Müller, Carolin Huber, Liza-Marie Beckers, Werner Brack, Martin Krauss, Tobias Schulze", - "journal": "Metabolites", - "pubyear": 2020, - "linkpub": "https://doi.org/10.3390/metabo10040162", - "linkdata": [ - { - "name": "Zenodo", - "url": "https://doi.org/10.5281/zenodo.3756211" - }, - { - "name": "MetaboLights", - "url": "https://www.ebi.ac.uk/metabolights/editor/MTBLS1455" - } - ], - "linkcomment": "curated by the publishing authors", - "description": "The dataset, curated by the publishing authors, contains 255.000 extracted ion chromatograms (EICs or XICs) of 5000 peaks randomly sampled from across 51 environmental water samples for the evaluation on peak detection and gap filling algorithms. The scientific publication references the dataset in Zenodo in its data availability statement.", - "subdiscipline": [ - "organic chemistry", - "analytical chemistry", - "cheminformatics" - ], - "tags": [ - "mass spectrometry" - ] - }, - { - "title": "Systematic evaluation of the biological variance within the Raman based colorectal tissue diagnostics", - "authors": "Nadine Vogler, Thomas Bocklitz, Firas Subhi Salah, Carsten Schmidt, Rolf Brauer, Tiantian Cui, Masoud Mireskandari, Florian R. Greten, Michael Schmitt, Andreas Stallmach, Iver Petersen, Jürgen Popp", - "journal": "Journal of Biophotonics", - "pubyear": 2015, - "linkpub": "https://doi.org/10.1002/jbio.201500237", - "linkdata": [ - { - "name": "Zenodo", - "url": "https://zenodo.org/record/3905058" - } - ], - "linkcomment": "curated by the publishing authors", - "description": "The dataset, prepared for publication by the publishing authors, contains MS data and RAMAN spectral data in CSV format. Moreover, CSVs with information on samples, gene activity, tissue type and more ara available. The corresponding scientific publication does not reference the dataset in Zenodo via its DOI.", - "subdiscipline": [ - "medicinal chemistry", - "chemometric", - "physical chemistry" - ], - "tags": [ - "raman spectroscopy", - "biomedical diagnostics" - ] - }, - { - "title": "Comparability of Raman spectroscopic configurations: A large scale cross-laboratory study", - "authors": "Shuxia Guo, Claudia Beleites, Ute Neugebauer, Sara Abalde-Cela, Nils Kristian Afseth, Fatima Alsamad, Suresh Anand, Cuauhtemoc Araujo-Andrade, Sonja Aškrabić, Ertug Avci, Monica Baia, Malgorzata Baranska, Enrico Baria, Luis A. E. Batista de Carvalho, Philippe de Bettignies, Alois Bonifacio, Franck Bonnier, Eva Maria Brauchle, Hugh J. Byrne, Igor Chourpa, Riccardo Cicchi, Frederic Cuisinier, Mustafa Culha, Marcel Dahms, Catalina David, Ludovic Duponchel, Shiyamala Duraipandian, Samir F. El-Mashtoly, David I. Ellis, Gauthier Eppe, Guillaume Falgayrac, Ozren Gamulin, Benjamin Gardner, Peter Gardner, Klaus Gerwert, Evangelos J. Giamarellos-Bourboulis, Sveinbjorn Gizurarson, Marcin Gnyba, Royston Goodacre, Patrick Grysan, Orlando Guntinas-Lichius, Helga Helgadottir, Vlasta Mohaček Grošev, Catherine Kendall, Roman Kiselev, Micha Kölbach, Christoph Krafft, Sivashankar Krishnamoorthy, Patrick Kubryck, Bernhard Lendl, Pablo Loza-Alvarez, Fiona M. Lyng, Susanne Machill, Cedric Malherbe, Monica Marro, Maria Paula M. Marques, Ewelina Matuszyk, Carlo Francesco Morasso, Myriam Moreau, Howbeer Muhamadali, Valentina Mussi, Ioan Notingher, Marta Z. Pacia, Francesco S. Pavone, Guillaume Penel, Dennis Petersen, Olivier Piot, Julietta V. Rau, Marc Richter, Maria Krystyna Rybarczyk, Hamideh Salehi, Katja Schenke-Layland, Sebastian Schlücker, Markus Schosserer, Karin Schütze, Valter Sergo, Faris Sinjab, Janusz Smulko, Ganesh D. Sockalingum, Clara Stiebing, Nick Stone, Valérie Untereiner, Renzo Vanna, Karin Wieland, Jürgen Popp, and Thomas Bocklitz*", - "journal": "Analytical Chemistry", - "pubyear": 2020, - "linkpub": "https://doi.org/10.1021/acs.analchem.0c02696", - "linkdata": [ - { - "name": "Zenodo", - "url": "https://zenodo.org/record/4152953" - } - ], - "linkcomment": "curated by the publishing authors", - "description": "The dataset, prepared for publication by the publishing authors, contains slightly processed raw data split in wavenumber axis files (wy_XYZ), spectral intensity files (spec_XYZ) and metadata files (meta_XYZ) – all in CSV format. The corresponding scientific publication references the dataset in Zenodo via its DOI.", - "subdiscipline": [ - "analytical chemistry" - ], - "tags": [ - "raman spectroscopy" - ] - }, - { - "title": "A triptycene-based enantiopure bis(diazadibenzoanthracene) by a chirality-assisted synthesis approach", - "authors": "Xubin Wang, Bernd Kohl, Frank Rominger, Sven M. Elbert, Prof. Michael Mastalerz", - "journal": "Chemistry – A European Journal", - "pubyear": 2020, - "linkpub": "https://doi.org/10.1002/chem.202002781", - "linkdata": [ - { - "name": "heiDATA", - "url": "https://doi.org/10.11588/data/46LINE" - }, - { - "name": "CSD/CCDC", - "url": "https://doi.org/10.5517/ccdc.csd.cc25b961" - }, - { - "name": "CSD/CCDC", - "url": "https://doi.org/10.5517/ccdc.csd.cc25b972" - } - ], - "linkcomment": "curated by the publishing authors", - "description": "The datasets, curated by the publishing authors, contain NMR, MS and IR data in the instrument manufacturers formats. The IR data is also availabe as data point table (DPT) files. Data of elemental analysis was added to the dataset as scans of analysis reports. Crystallographic data as CIF files are available from CSD. References to datasets in CSD are given in the supporting information PDF of the corresponding article, while the dataset in heiDATA is not referenced in the scientific publication or supporting information.", - "subdiscipline": [ - "organic chemistry" - ], - "tags": [ - "N-heteropolycyclenes" - ] - }, - { - "title": "Bicyclo[1.1.1]pentyl sulfoximines: synthesis and functionalizations", - "authors": "Robin M. Bär, Lukas Langer, Martin Nieger, Stefan Bräse", - "journal": "Advanced Synthesis & Catalysis", - "pubyear": 2020, - "linkpub": "https://doi.org/10.1002/adsc.201901453", - "linkdata": [ - { - "name": "CSD/CCDC", - "url": "https://doi.org/10.5517/ccdc.csd.cc23hkz5" - }, - { - "name": "CSD/CCDC", - "url": "https://doi.org/10.5517/ccdc.csd.cc23hl07" - }, - { - "name": "CSD/CCDC", - "url": "https://doi.org/10.5517/ccdc.csd.cc23hl18" - }, - { - "name": "CSD/CCDC", - "url": "https://doi.org/10.5517/ccdc.csd.cc23hl29" - }, - { - "name": "CSD/CCDC", - "url": "https://doi.org/10.5517/ccdc.csd.cc23hl3b" - }, - { - "name": "CSD/CCDC", - "url": "https://doi.org/10.5517/ccdc.csd.cc23hl4c" - }, - { - "name": "CSD/CCDC", - "url": "https://doi.org/10.5517/ccdc.csd.cc23hl5d" - }, - { - "name": "CSD/CCDC", - "url": "https://doi.org/10.5517/ccdc.csd.cc23hl6f" - } - ], - "linkcomment": "curated by the publishing authors", - "description": "The datasets, curated by the publishing authors, contains NMR data in the instrument manufacturers formats and is also provided by Chemotion Repository in the open format JCAMP-DX. Crystallographic data as CIF are available from CSD. References to datasets in CSD are given in the supporting information PDF of the corresponding article via CSD numbers.", - "subdiscipline": [ - "organic chemistry", - "analytical chemistry" - ], - "tags": [ - "organic synthesis", - "heterocycles" - ] - }, - { - "title": "Exploring the role of solvent on carbohydrate−aryl interactions by diffusion NMR-based studies", - "authors": "Linda Jütten, Karla Ramírez-Gualito, Andreas Weilhard, Benjamin albrecht, Gabriel Cuevas, María del Carmen Fernández-Alonso, Jesús Jiménez-Barbero, Nils E. Schlörer, Dolores Diaz", - "journal": "ACS Omega", - "pubyear": 2018, - "linkpub": "https://doi.org/10.1021/acsomega.7b01630", - "linkdata": [ - { - "name": "NMRShiftDB2", - "url": "http://www.nmrshiftdb.org/molecule/60004029" - }, - { - "name": "NMRShiftDB2", - "url": "http://www.nmrshiftdb.org/molecule/60004074" - }, - { - "name": "NMRShiftDB2", - "url": "http://www.nmrshiftdb.org/molecule/60004071" - }, - { - "name": "NMRShiftDB2", - "url": "http://www.nmrshiftdb.org/molecule/60004072" - }, - { - "name": "NMRShiftDB2", - "url": "http://www.nmrshiftdb.org/molecule/60004073" - } - ], - "linkcomment": "curated by the publishing authors", - "description": "The NMR datasets, curated by the publishing authors, was published in NMRShiftDB2. References to the dataset is given via DOI in the supporting information PDF.", - "subdiscipline": [ - "analytical chemistry" - ], - "tags": [ - "Carbohydrates", - "NMR spectroscopy" - ] - }, - { - "title": "A new generation of terminal copper nitrenes and their application in aromatic C–H amination reactions", - "authors": "Fabian Thomas, Matthias Oster, Florian Schön, Kai C. 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Therefore, many dataset DOIs are reported.", - "subdiscipline": [ - "inorganic chemistry" - ], - "tags": [ - "inorganic synthesis" - ] - }, - { - "title": "Exceptional substrate diversity in oxygenation reactions catalyzed by a bis(µ-oxo) copper complex", - "authors": "Melanie Paul, Melissa Teubner, Benjamin Grimm-Lebsanft, Christiane Golchert, Yannick Meiners, Laura Senft, Kristina Keisers, Patricia Liebhäuser, Thomas Rösener, Florian Biebl, Sören Buchenau, Maria Naumova, Vadim Murzin, Roxanne Krug, Alexander Hoffmann, Jörg Pietruszka, Ivana Ivanovic-Burmazovic, Michael Rübhausen, Sonja Herres-Pawlis ", - "journal": "Chemistry – A European Journal", - "pubyear": 2020, - "linkpub": "https://doi.org/10.1002/chem.202000664", - "linkdata": [ - { - "name": "Chemotion Repository", - "url": "https://doi.org/10.14272/FCAMUPIRWKNASD-UHFFFAOYSA-N.1" - }, - { - "name": "Chemotion Repository", - "url": "https://doi.org/10.14272/XQWHZHODENELCJ-UHFFFAOYSA-N.1" - }, - { - "name": "Chemotion Repository", - "url": "https://doi.org/10.14272/WYPRQDLUGJFJCG-UHFFFAOYSA-N.1" - }, - { - "name": "Chemotion Repository", - "url": "https://doi.org/10.14272/SXYROFUQPFOADI-UHFFFAOYSA-N.1" - }, - { - "name": "Chemotion Repository", - "url": "https://doi.org/10.14272/NLACLAPNGFWSTA-UHFFFAOYSA-N.1" - }, - { - "name": "Chemotion Repository", - "url": "https://doi.org/10.14272/WOMQOOHUINDJRV-UHFFFAOYSA-M.1" - }, - { - "name": "Chemotion Repository", - "url": "https://doi.org/10.14272/WOMQOOHUINDJRV-UHFFFAOYSA-M.1" - }, - { - "name": "Chemotion Repository", - "url": "https://doi.org/10.14272/SQELSYLGCLCOLU-UHFFFAOYSA-M.1" - }, - { - "name": "Chemotion Repository", - "url": "https://doi.org/10.14272/SEXRCKWGFSXUOO-UHFFFAOYSA-N.1" - }, - { - "name": "Chemotion Repository", - "url": "https://doi.org/10.14272/JJGCDLVZJZGHBZ-UHFFFAOYSA-N.1" - }, - { - "name": "Chemotion Repository", - "url": "https://doi.org/10.14272/ODJOHIWKLOPSFF-UHFFFAOYSA-N.1" - }, - { - "name": "Chemotion Repository", - "url": "https://doi.org/10.14272/AEFJLSGXOWZNJZ-UHFFFAOYSA-N.1" - }, - { - "name": "Chemotion Repository", - "url": "https://doi.org/10.14272/BMNLXKVRGRRHKW-UHFFFAOYSA-N.1" - }, - { - "name": "CSD/CCDC", - "url": "https://doi.org/10.5517/ccdc.csd.cc23gtbr" - }, - { - "name": "CSD/CCDC", - "url": "https://doi.org/10.5517/ccdc.csd.cc23gtcs" - }, - { - "name": "CSD/CCDC", - "url": "https://doi.org/10.5517/ccdc.csd.cc23gtdt" - }, - { - "name": "CSD/CCDC", - "url": "https://doi.org/10.5517/ccdc.csd.cc23gtfv" - }, - { - "name": "CSD/CCDC", - "url": "https://doi.org/10.5517/ccdc.csd.cc23wtb5" - } - ], - "linkcomment": "curated by the publishing authors", - "description": "The datasets, curated by the publishing authors, contain NMR data in the instrument manufacturers formats and is also provided by Chemotion Repository in the open format JCAMP-DX. 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Wessjohann, Norbert Arnold, Bernhard Westermann", - "journal": "European Journal of Organic Chemistry", - "pubyear": 2021, - "linkpub": "https://doi.org/10.1002/ejoc.202100729", - "linkdata": [ - { - "name": "RADAR", - "url": "https://doi.org/10.22000/451" - }, - { - "name": "nmrXiv", - "url": "https://doi.org/10.57992/nmrxiv.p57" - } - ], - "linkcomment": "curated by Tillmann G. Fischer (IPB/NFDI4Chem)", - "description": "The dataset, prepared for publication under NFDI4Chem stewardship and published in RADAR, contains NMR and MS data in the instrument manufacturers formats as well as in open formats such as JCAMP-DX, NMReDATA (Mnova 14.1.1) for NMR data and mzML for MS data. Results from the bioassay are available as tabular files and as CSV. Additionally, all structures are provided as CTfiles and are listed, corresponding to their numbering in the publication, in a CSV also including IPB 3LC lab journal entries, SMILES structure codes and InChI and InChIKey identifiers. The corresponding scientific article references the dataset in the section on supporting information.", - "subdiscipline": [ - "organic chemistry", - "natural product chemistry" - ], - "tags": [ - "natural products" - ] - }, - { - "title": "5α-Cyprinol sulfate: complete NMR assignment and revision of earlier published data, including the submission of a computer-readable assignment in NMReDATA format", - "authors": "Meike Hahn, Eric von Elert, Laurent Bigler, M. Dolores Díaz Hernández, Nils E. Schloerer", - "journal": "Magnetic Resonance in Chemistry", - "pubyear": 2018, - "linkpub": "https://doi.org/10.1002/mrc.4782", - "linkdata": [ - { - "name": "NMRShiftDB2", - "url": "https://doi.org/10.18716/nmrshiftdb2/60004113/nmredata_mrc_cd3od" - } - ], - "linkcomment": "curated by the publishing authors", - "description": "The dataset, curated by the publishing authors, is published in NMRShiftDB2 and also available from the publisher as supporting material. References to the dataset is given via DOI in the supporting information MS word document.", - "subdiscipline": [ - "organic chemistry", - "natural product chemistry" - ], - "tags": [ - "natural products", - "NMR spectroscopy" - ] - }, - { - "title": "Modular Synthesis of New Pyrroloquinoline Quinone Derivatives", - "authors": "Rachel Janßen, Violeta A. Vetsova, Dominik Putz, Peter Mayer, Lena J. Daumann", - "journal": "Synthesis", - "pubyear": 2023, - "linkpub": "https://doi.org/10.1055/s-0041-1738426", - "linkdata": [ - { - "name": "Chemotion Repository", - "url": "https://doi.org/10.14272/collection/RAJ_2022-08-25" - } - ], - "linkcomment": "curated by the publishing authors", - "description": "The dataset, curated by the publishing authors, was awarded with the FAIR4Chem Award 2023.", - "subdiscipline": [ - "organic chemistry" - ], - "tags": [ - "organic synthesis" - ] - }, - { - "title": "Predictive design of ordered mesoporous silica with well-defined, ultra-large mesopores", - "authors": "Charlotte Vogler, Stefan Naumann, Johanna R. Bruckner", - "journal": "Molecular Systems Design & Engineering", - "pubyear": 2022, - "linkpub": "https://doi.org/10.1039/D2ME00107A", - "linkdata": [ - { - "name": "DaRus", - "url": "https://doi.org/10.18419/darus-2374" - } - ], - "linkcomment": "curated by the publishing authors", - "description": "The dataset, curated by the publishing authors, was awarded with the FAIR4Chem Award 2023.", - "subdiscipline": [ - "physical chemistry", - "polymer chemistry", - "material science" - ], - "tags": [ - "mesoporous silica" - ] - }, - { - "title": "Modular Synthesis of trans-A2B2-Porphyrins with Terminal Esters: Systematically Extending the Scope of Linear Linkers for Porphyrin-Based MOFs", - "authors": "Stefan M. Marschner, Ritesh Haldar, Olaf Fuhr, Christof Wöll, Stefan Bräse", - "journal": "Chemistry – A European Journal", - "pubyear": 2020, - "linkpub": "https://doi.org/10.1002/chem.202003885", - "linkdata": [ - { - "name": "Chemotion Repository", - "url": "https://doi.org/10.14272/reaction/SA-FUHFF-UHFFFADPSC-PBTPREHATA-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ.4" - }, - { - "name": "Chemotion Repository", - "url": "https://doi.org/10.14272/reaction/SA-FUHFF-UHFFFADPSC-BHYVHYPBRY-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" - }, - { - "name": "Chemotion Repository", - "url": "https://doi.org/10.14272/reaction/SA-FUHFF-UHFFFADPSC-QKHPYPUCYC-UHFFFADPSC-NUHFF-NHYOA-NUHFF-ZZZ" - }, - { - "name": "Chemotion Repository", - "url": "https://doi.org/10.14272/reaction/SA-FUHFF-UHFFFADPSC-DJGWMTKKMO-UHFFFADPSC-NUHFF-NNYHH-NUHFF-ZZZ" - }, - { - "name": "Chemotion Repository", - "url": "https://doi.org/10.14272/reaction/SA-FUHFF-UHFFFADPSC-CQICNQVIXS-UHFFFADPSC-NUHFF-NKDHF-NUHFF-ZZZ" - }, - { - "name": "Chemotion Repository", - "url": "https://doi.org/10.14272/reaction/SA-FUHFF-UHFFFADPSC-UYKMRQXETK-UHFFFADPSC-NUHFF-NWLSV-NUHFF-ZZZ" - }, - { - "name": "Chemotion Repository", - "url": "https://doi.org/10.14272/reaction/SA-FUHFF-UHFFFADPSC-DVNRJSFZLK-UHFFFADPSC-NUHFF-NWLSV-NUHFF-ZZZ" - }, - { - "name": "Chemotion Repository", - "url": "https://doi.org/10.14272/reaction/SA-FUHFF-UHFFFADPSC-LVGOHACWPD-UHFFFADPSC-NUHFF-NUVBP-NUHFF-ZZZ" - }, - { - "name": "Chemotion Repository", - "url": "https://doi.org/10.14272/reaction/SA-FUHFF-UHFFFADPSC-JQQMHNZHWI-UHFFFADPSC-NUHFF-NNSBK-NUHFF-ZZZ" - }, - { - "name": "Chemotion Repository", - "url": "https://doi.org/10.14272/reaction/SA-FUHFF-UHFFFADPSC-DJCDFXZBRU-UHFFFADPSC-NUHFF-NOCLW-NUHFF-ZZZ" - }, - { - "name": "Chemotion Repository", - "url": "https://doi.org/10.14272/reaction/SA-FUHFF-UHFFFADPSC-LLIFZWKYAN-UHFFFADPSC-NUHFF-NHDGP-NUHFF-ZZZ" - }, - { - "name": "Chemotion Repository", - "url": "https://doi.org/10.14272/reaction/SA-FUHFF-UHFFFADPSC-LHQKMJBXIU-UHFFFADPSC-NUHFF-NLTSL-NUHFF-ZZZ" - }, - { - "name": "CSD/CCDC", - "url": "https://doi.org/10.5517/ccdc.csd.cc216k3y" - } - ], - "linkcomment": "curated by the publishing authors", - "description": "The datasets, curated by the publishing authors, were published in CSD and Chemotion Repository. Please note, that Collection DOIs did not exist at the time of publication. Hence, many dataset DOIs are reported.", - "subdiscipline": [ - "organic chemistry" - ], - "tags": [ - "porphyrins" - ] - }, - { - "title": "Antimicrobial Prenylated Isoflavones from the Leaves of the Amazonian Medicinal Plant Vatairea guianensis Aubl.", - "authors": "Serhat S. Çiçek, Mayra Galarza Pérez, Arlette Wenzel-Storjohann, Roberto M. Bezerra, Jorge F. O. Segovia, Ulrich Girreser, Isamu Kanzaki, and Deniz Tasdemir", - "journal": "Journal of Natural Products", - "pubyear": 2022, - "linkpub": "https://doi.org/10.1021/acs.jnatprod.1c01035", - "linkdata": [ - { - "name": "RADAR4Chem", - "url": "https://doi.org/10.22000/1865" - }, - { - "name": "nmrXiv", - "url": "https://doi.org/10.57992/nmrxiv.p55" - } - ], - "linkcomment": "curated by Tillmann G. Fischer (IPB/NFDI4Chem)", - "description": "The dataset, prepared for publication under NFDI4Chem stewardship and published in RADAR4Chem as well as nmrXiv, includes NMR, IR and MS data in the instrument manufacturers' formats as well as in open formats such as JCAMP-DX (TopSpin 4.3) for NMR data and mzML for MS data. UV-VIS spectra are only available as PDF format, due to challenges with data export, and all chemical structures are provided as Molfiles and listed in a CSV according to their numbering in the publication, including local sample identifiers, SMILES structure codes, and InChI and InChIKey identifiers. A markdown README and a rendered HTML version provide an entry point for human readers. The corresponding scientific article does not reference the dataset as it was published one year before the dataset was published.", - "subdiscipline": [ - "organic chemistry" - ] - } -] \ No newline at end of file + { + "title": "Hydrogen bond redistribution effects in mixtures of protic ionic liquids sharing the same cation: non-ideal mixing with large negative mixing enthalpies", + "authors": "Benjamin Golub, Daniel Ondo, Viviane Overbeck, Ralf Ludwig, Dietmar Paschek", + "journal": "Physical Chemistry Chemical Physics", + "pubyear": 2022, + "linkpub": "https://doi.org/10.1039/D2CP01209J", + "linkdata": [ + { + "name": "RosDok", + "url": "https://doi.org/10.18453/rosdok_id00003537" + } + ], + "linkcomment": "curated by the publishing authors", + "description": "The dataset, curated by the publishing authors, includes data from molecular dynamics simulations and was published in RosDok. The dataset also includes documentation on PDF format. The RosDok DOI is listed in the references of the corresponding publication.", + "subdiscipline": ["physical chemistry"], + "tags": ["physical chemistry"] + }, + { + "title": "Linderazulen aus einer invasiven Pflanze - Delphi und sein violettes Wunder", + "authors": "Nils Keltsch, Viola Munzert, Klaus-Peter Zeller, Hans-Ullrich Siehl, Stefan Berger, Dieter Sicker", + "journal": "Chemie in unserer Zeit", + "pubyear": 2019, + "linkpub": "https://doi.org/10.1002/ciuz.201900868", + "linkdata": [ + { + "name": "RADAR4Chem", + "url": "https://doi.org/10.22000/786" + }, + { + "name": "Chemotion Repository", + "url": "https://doi.org/10.14272/LMVGRKPOXLBIFQ-UHFFFAOYSA-N.1" + }, + { + "name": "nmrXiv", + "url": "https://doi.org/10.57992/nmrxiv.p2" + } + ], + "linkcomment": "curated by Tillmann G. Fischer (IPB/NFDI4Chem)", + "description": "The dataset, prepared for publication under the NFDI4Chem stewardship and published in RADAR4Chem contains NMR, MS, UV-VIS and IR data. NMR data are provided in vendor format, as JCAMP-DX (MNova) and NMRium format including NMReDATA (SDfile). MS data are available in vendor formats and open format mzML. IR and UV-VIS data are accessible in tabular files and in JCAMP-DX format. The structure information on Linderazulene and Charmazulene and further supplementary information are provided as tables and SDfiles. The corresponding article does not contain a reference to the dataset, as published some years before the dataset was published.", + "subdiscipline": ["organic chemistry", "analytical chemistry"], + "tags": ["natural products", "NMR spectroscopy"] + }, + { + "title": "Die Polei-Minze im Wandel der Zeiten", + "authors": "Agneta Prasse, Viola Munzert, Elena José, Klaus-Peter Zeller, Hans-Ullrich Siehl, Stefan Berger, Dieter Sicker", + "journal": "Chemie in unserer Zeit", + "pubyear": 2019, + "linkpub": "https://doi.org/10.1002/ciuz.201800860", + "linkdata": [ + { + "name": "RADAR4Chem", + "url": "https://doi.org/10.22000/785" + }, + { + "name": "Chemotion Repository", + "url": "https://doi.org/10.14272/NZGWDASTMWDZIW-MRVPVSSYSA-N.1" + }, + { + "name": "nmrXiv", + "url": "https://doi.org/10.57992/nmrxiv.p16" + } + ], + "linkcomment": "curated by Tillmann G. Fischer (IPB/NFDI4Chem)", + "description": "The dataset, prepared for publication under NFDI4Chem stewardship and published in RADAR4Chem, contains NMR, MS and UV-VIS data in the instrument manufacturers formats as well as in open formats such as JCAMP-DX for NMR and UV-VIS data and mzML for MS data. Analytical data of CD spectroscopy and MS spectrometry were exported as tabular files and are also provided as CSV files. The structure information on (R)-+-Pulegon and supplementary information are provided as tabular files and as as SDfiles. The corresponding article does not contain a reference to the dataset, as published some years before the dataset was published.", + "subdiscipline": ["organic chemistry", "analytical chemistry"], + "tags": ["natural products", "NMR spectroscopy"] + }, + { + "title": "Karminsäure - Das Rot aus Cochenilleläusen", + "authors": "Franziska Schulze, Juliane Titus, Peter Mettke, Stefan Berger, Hans-Ullrich Siehl, Klaus-Peter Zeller, Dieter Sicker", + "journal": "Chemie in unserer Zeit", + "pubyear": 2013, + "linkpub": "https://doi.org/10.1002/ciuz.201300634", + "linkdata": [ + { + "name": "RADAR4Chem", + "url": "https://doi.org/10.22000/795" + }, + { + "name": "Chemotion Repository", + "url": "https://doi.org/10.14272/DGQLVPJVXFOQEV-JNVSTXMASA-N.1" + }, + { + "name": "nmrXiv", + "url": "https://doi.org/10.57992/nmrxiv.p17" + } + ], + "linkcomment": "curated by Tillmann G. Fischer (IPB/NFDI4Chem)", + "description": "The dataset, prepared for publication under the NFDI4Chem stewardship and published in RADAR4Chem contains NMR, MS, UV-VIS and CD data. NMR data was previously published in NMRShiftDB2 and are provided in vendor format together with NMReDATA (SDfile). MS data were converted in several different formats including mzML. UV-VIS data are available as tabular files and in JCAMP-DX format. The structure information on carminic acid and further supplementary information are provided in tabular files and as SDfile. The corresponding article does not contain a reference to the dataset, as published some years before the dataset was published.", + "subdiscipline": ["organic chemistry", "analytical chemistry"], + "tags": ["natural products", "NMR spectroscopy"] + }, + { + "title": "Resolving the different bulk moduli within individual soft nanogels using small-angle neutron scattering", + "authors": "Judith Elizabeth Houston, Lisa Fruhner, Alexis de la Cotte, Javier Rojo González, Alexander Valerievich Petrunin, Urs Gasser, Ralf Schweins, Jürgen Allgaier, Walter Richtering, Alberto Fernandez-Nieves, Andrea Scotti", + "journal": "Science Advances", + "pubyear": 2022, + "linkpub": "https://doi.org/10.1126/sciadv.abn6129", + "linkdata": [ + { + "name": "RADAR4Chem", + "url": "https://doi.org/10.22000/604" + }, + { + "name": "ILL Data Portal", + "url": "http://doi.org/10.5291/ILL-DATA.9-11-2067" + } + ], + "linkcomment": "curated by the publishing authors", + "description": "The dataset in RADAR4Chem, curated by the publishing authors, includes SANS data as tab separated text files. The corresponding article references the dataset in RADAR4Chem in the data and materials availability statement via its URL. Moreover, the article references a dataset in Institut Laue-Langevin (ILL) data portal repository via its DOI.", + "subdiscipline": ["physical chemistry"], + "tags": ["nanogels"] + }, + { + "title": "Manipulating electron transfer – the influence of substituents on novel copper guanidine quinolinyl complexes", + "authors": "Joshua Heck, Fabian Metz, Sören Buchenau, Melissa Teubner, Benjamin Grimm-Lebsanft, Thomas P. Spaniol, Alexander Hoffmann, Michael A. 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Data of DFT calculations is available in RADAR4Chem and referenced in the data availability statement of the corresponding publication. The supplementary information PDF, which reference datasets in Chemotion Repository via their DOI, and crystal structure data are available from the web page of the publisher. Please note that there were no Collection DOIs at the time of publication. Therefore, many dataset DOIs are reported.", + "subdiscipline": ["inorganic chemistry"], + "tags": ["copper complexes"] + }, + { + "title": "In-situ study of the impact of temperature and architecture on the interfacial structure of microgels", + "authors": "Steffen Bochenek, Fabrizio Camerin, Emanuela Zaccarelli, Armando Maestro, Maximilian M. Schmidt, Walter Richtering, Andrea Scotti", + "journal": "Nature Communications", + "pubyear": 2022, + "linkpub": "https://doi.org/10.1038/s41467-022-31209-3", + "linkdata": [ + { + "name": "RADAR4Chem", + "url": "https://doi.org/10.22000/603" + }, + { + "name": "ILL Data Portal", + "url": "https://doi.org/10.5291/ILL-DATA.EASY-462" + } + ], + "linkcomment": "curated by the publishing authors", + "description": "The datasets, curated by the publishing authors, includes raw, associated, and derived data of NR, DLS, AFM and SANS supporting the reported results. RADAR DOI as well as ePIC for archived dataset, identical to published dataset, are given in the data availability statement. The RADAR DOI is also listed listed in the references of the corresponding publication. The NR raw data used in the study are available in the ILL Data Portal repository.", + "subdiscipline": ["physical chemistry"], + "tags": ["macromolecules"] + }, + { + "title": "A risk based assessment approach for chemical mixtures from wastewater treatment plant effluents", + "authors": "Saskia Finckh, Liza-Marie Beckers, Wibke Busch, Eric Carmona, Valeria Dulio, Lena Kramer, Martin Krauss, Leo Posthuma, Tobias Schulze, Jaap Slootweg, Peter C. von der Ohe, Werner Brack", + "journal": "Environment International", + "pubyear": 2022, + "linkpub": "https://doi.org/10.1016/j.envint.2022.107234", + "linkdata": [ + { + "name": "Pangaea", + "url": "https://doi.pangaea.de/10.1594/PANGAEA.940755" + } + ], + "linkcomment": "curated by the publishing authors", + "description": "The dataset, curated by the publishing authors, includes results data, raw MS files, and processing data (MZmine, MZquant, Tracefinder) in Pangaea – a repository for geospatial data and environmental chemistry. Supplementary material of the corresponding publication includes a word document and a excel document.", + "subdiscipline": [ + "organic chemistry", + "analytical chemistry", + "environmental chemistry" + ], + "tags": ["mass spectrometry"] + }, + { + "title": "Improving the screening analysis of pesticide metabolites in human biomonitoring by combining high-throughput in vitro incubation and automated LC−HRMS data processing", + "authors": "Carolin Huber, Erik Müller, Tobias Schulze, Werner Brack, and Martin Krauss", + "journal": "Analytical Chemistry", + "pubyear": 2021, + "linkpub": "https://doi.org/10.1021/acs.analchem.1c00972", + "linkdata": [ + { + "name": "MetaboLights", + "url": "https://www.ebi.ac.uk/metabolights/MTBLS2402/descriptors" + }, + { + "name": "MassBank EU", + "url": "https://github.com/MassBank/MassBank-data/commit/691fe2429e33c883e56d5234277a6586a128cc5c" + }, + { + "name": "GitHub", + "url": "https://github.com/chufz/incubatoR" + } + ], + "linkcomment": "curated by the publishing authors", + "description": "The dataset, curated by the publishing authors, contain MS data and were published in MetaboLight, Massbank and MassBank-data/GitHub. All raw mass spectra were converted to the open format mzML format. The used code is available at GitHub and were referenced in the corresponding article.", + "subdiscipline": [ + "organic chemistry", + "analytical chemistry", + "metabolomics", + "epidemiology" + ], + "tags": ["mass spectrometry"] + }, + { + "title": "Desymmetrization strategy to achieve triptycene-based 3,6-dimethoxytriphenylenes via oxidative cyclodehydrogenation", + "authors": "Dennis Reinhard, Frank Rominger, Michael Mastalerz", + "journal": "European Journal of Organic Chemistry", + "pubyear": 2020, + "linkpub": "https://doi.org/10.1002/ejoc.202001073", + "linkdata": [ + { + "name": "heiDATA", + "url": "https://doi.org/10.11588/data/OH6757" + }, + { + "name": "CSD/CCDC", + "url": "https://doi.org/10.5517/ccdc.csd.cc25v89m" + } + ], + "linkcomment": "curated by the publishing authors", + "description": "The datasets, curated by the publishing authors, published in heiData, contains data of NMR, MS, IR in the instrument manufacturers formats.The IR data is also available in TSV format. Elemental analysis data is provided as JPG. Crystallographic data as CIF are available from CSD. References to a dataset in CSD is given in the supporting information PDF of the corresponding scientific publication.", + "subdiscipline": ["organic chemistry"], + "tags": ["Triptycene"] + }, + { + "title": "A dataset of 255,000 randomly selected and manually classified extracted ion chromatograms for evaluation of peak detection methods ", + "authors": "Erik Müller, Carolin Huber, Liza-Marie Beckers, Werner Brack, Martin Krauss, Tobias Schulze", + "journal": "Metabolites", + "pubyear": 2020, + "linkpub": "https://doi.org/10.3390/metabo10040162", + "linkdata": [ + { + "name": "Zenodo", + "url": "https://doi.org/10.5281/zenodo.3756211" + }, + { + "name": "MetaboLights", + "url": "https://www.ebi.ac.uk/metabolights/editor/MTBLS1455" + } + ], + "linkcomment": "curated by the publishing authors", + "description": "The dataset, curated by the publishing authors, contains 255.000 extracted ion chromatograms (EICs or XICs) of 5000 peaks randomly sampled from across 51 environmental water samples for the evaluation on peak detection and gap filling algorithms. The scientific publication references the dataset in Zenodo in its data availability statement.", + "subdiscipline": [ + "organic chemistry", + "analytical chemistry", + "cheminformatics" + ], + "tags": ["mass spectrometry"] + }, + { + "title": "Systematic evaluation of the biological variance within the Raman based colorectal tissue diagnostics", + "authors": "Nadine Vogler, Thomas Bocklitz, Firas Subhi Salah, Carsten Schmidt, Rolf Brauer, Tiantian Cui, Masoud Mireskandari, Florian R. Greten, Michael Schmitt, Andreas Stallmach, Iver Petersen, Jürgen Popp", + "journal": "Journal of Biophotonics", + "pubyear": 2015, + "linkpub": "https://doi.org/10.1002/jbio.201500237", + "linkdata": [ + { + "name": "Zenodo", + "url": "https://zenodo.org/record/3905058" + } + ], + "linkcomment": "curated by the publishing authors", + "description": "The dataset, prepared for publication by the publishing authors, contains MS data and RAMAN spectral data in CSV format. Moreover, CSVs with information on samples, gene activity, tissue type and more ara available. The corresponding scientific publication does not reference the dataset in Zenodo via its DOI.", + "subdiscipline": [ + "medicinal chemistry", + "chemometric", + "physical chemistry" + ], + "tags": ["raman spectroscopy", "biomedical diagnostics"] + }, + { + "title": "Comparability of Raman spectroscopic configurations: A large scale cross-laboratory study", + "authors": "Shuxia Guo, Claudia Beleites, Ute Neugebauer, Sara Abalde-Cela, Nils Kristian Afseth, Fatima Alsamad, Suresh Anand, Cuauhtemoc Araujo-Andrade, Sonja Aškrabić, Ertug Avci, Monica Baia, Malgorzata Baranska, Enrico Baria, Luis A. E. Batista de Carvalho, Philippe de Bettignies, Alois Bonifacio, Franck Bonnier, Eva Maria Brauchle, Hugh J. Byrne, Igor Chourpa, Riccardo Cicchi, Frederic Cuisinier, Mustafa Culha, Marcel Dahms, Catalina David, Ludovic Duponchel, Shiyamala Duraipandian, Samir F. El-Mashtoly, David I. Ellis, Gauthier Eppe, Guillaume Falgayrac, Ozren Gamulin, Benjamin Gardner, Peter Gardner, Klaus Gerwert, Evangelos J. Giamarellos-Bourboulis, Sveinbjorn Gizurarson, Marcin Gnyba, Royston Goodacre, Patrick Grysan, Orlando Guntinas-Lichius, Helga Helgadottir, Vlasta Mohaček Grošev, Catherine Kendall, Roman Kiselev, Micha Kölbach, Christoph Krafft, Sivashankar Krishnamoorthy, Patrick Kubryck, Bernhard Lendl, Pablo Loza-Alvarez, Fiona M. Lyng, Susanne Machill, Cedric Malherbe, Monica Marro, Maria Paula M. Marques, Ewelina Matuszyk, Carlo Francesco Morasso, Myriam Moreau, Howbeer Muhamadali, Valentina Mussi, Ioan Notingher, Marta Z. Pacia, Francesco S. Pavone, Guillaume Penel, Dennis Petersen, Olivier Piot, Julietta V. Rau, Marc Richter, Maria Krystyna Rybarczyk, Hamideh Salehi, Katja Schenke-Layland, Sebastian Schlücker, Markus Schosserer, Karin Schütze, Valter Sergo, Faris Sinjab, Janusz Smulko, Ganesh D. Sockalingum, Clara Stiebing, Nick Stone, Valérie Untereiner, Renzo Vanna, Karin Wieland, Jürgen Popp, and Thomas Bocklitz*", + "journal": "Analytical Chemistry", + "pubyear": 2020, + "linkpub": "https://doi.org/10.1021/acs.analchem.0c02696", + "linkdata": [ + { + "name": "Zenodo", + "url": "https://zenodo.org/record/4152953" + } + ], + "linkcomment": "curated by the publishing authors", + "description": "The dataset, prepared for publication by the publishing authors, contains slightly processed raw data split in wavenumber axis files (wy_XYZ), spectral intensity files (spec_XYZ) and metadata files (meta_XYZ) – all in CSV format. The corresponding scientific publication references the dataset in Zenodo via its DOI.", + "subdiscipline": ["analytical chemistry"], + "tags": ["raman spectroscopy"] + }, + { + "title": "A triptycene-based enantiopure bis(diazadibenzoanthracene) by a chirality-assisted synthesis approach", + "authors": "Xubin Wang, Bernd Kohl, Frank Rominger, Sven M. Elbert, Prof. Michael Mastalerz", + "journal": "Chemistry – A European Journal", + "pubyear": 2020, + "linkpub": "https://doi.org/10.1002/chem.202002781", + "linkdata": [ + { + "name": "heiDATA", + "url": "https://doi.org/10.11588/data/46LINE" + }, + { + "name": "CSD/CCDC", + "url": "https://doi.org/10.5517/ccdc.csd.cc25b961" + }, + { + "name": "CSD/CCDC", + "url": "https://doi.org/10.5517/ccdc.csd.cc25b972" + } + ], + "linkcomment": "curated by the publishing authors", + "description": "The datasets, curated by the publishing authors, contain NMR, MS and IR data in the instrument manufacturers formats. The IR data is also availabe as data point table (DPT) files. Data of elemental analysis was added to the dataset as scans of analysis reports. Crystallographic data as CIF files are available from CSD. References to datasets in CSD are given in the supporting information PDF of the corresponding article, while the dataset in heiDATA is not referenced in the scientific publication or supporting information.", + "subdiscipline": ["organic chemistry"], + "tags": ["N-heteropolycyclenes"] + }, + { + "title": "Bicyclo[1.1.1]pentyl sulfoximines: synthesis and functionalizations", + "authors": "Robin M. Bär, Lukas Langer, Martin Nieger, Stefan Bräse", + "journal": "Advanced Synthesis & Catalysis", + "pubyear": 2020, + "linkpub": "https://doi.org/10.1002/adsc.201901453", + "linkdata": [ + { + "name": "CSD/CCDC", + "url": "https://doi.org/10.5517/ccdc.csd.cc23hkz5" + }, + { + "name": "CSD/CCDC", + "url": "https://doi.org/10.5517/ccdc.csd.cc23hl07" + }, + { + "name": "CSD/CCDC", + "url": "https://doi.org/10.5517/ccdc.csd.cc23hl18" + }, + { + "name": "CSD/CCDC", + "url": "https://doi.org/10.5517/ccdc.csd.cc23hl29" + }, + { + "name": "CSD/CCDC", + "url": "https://doi.org/10.5517/ccdc.csd.cc23hl3b" + }, + { + "name": "CSD/CCDC", + "url": "https://doi.org/10.5517/ccdc.csd.cc23hl4c" + }, + { + "name": "CSD/CCDC", + "url": "https://doi.org/10.5517/ccdc.csd.cc23hl5d" + }, + { + "name": "CSD/CCDC", + "url": "https://doi.org/10.5517/ccdc.csd.cc23hl6f" + } + ], + "linkcomment": "curated by the publishing authors", + "description": "The datasets, curated by the publishing authors, contains NMR data in the instrument manufacturers formats and is also provided by Chemotion Repository in the open format JCAMP-DX. Crystallographic data as CIF are available from CSD. References to datasets in CSD are given in the supporting information PDF of the corresponding article via CSD numbers.", + "subdiscipline": ["organic chemistry", "analytical chemistry"], + "tags": ["organic synthesis", "heterocycles"] + }, + { + "title": "Exploring the role of solvent on carbohydrate−aryl interactions by diffusion NMR-based studies", + "authors": "Linda Jütten, Karla Ramírez-Gualito, Andreas Weilhard, Benjamin albrecht, Gabriel Cuevas, María del Carmen Fernández-Alonso, Jesús Jiménez-Barbero, Nils E. Schlörer, Dolores Diaz", + "journal": "ACS Omega", + "pubyear": 2018, + "linkpub": "https://doi.org/10.1021/acsomega.7b01630", + "linkdata": [ + { + "name": "NMRShiftDB2", + "url": "http://www.nmrshiftdb.org/molecule/60004029" + }, + { + "name": "NMRShiftDB2", + "url": "http://www.nmrshiftdb.org/molecule/60004074" + }, + { + "name": "NMRShiftDB2", + "url": "http://www.nmrshiftdb.org/molecule/60004071" + }, + { + "name": "NMRShiftDB2", + "url": "http://www.nmrshiftdb.org/molecule/60004072" + }, + { + "name": "NMRShiftDB2", + "url": "http://www.nmrshiftdb.org/molecule/60004073" + } + ], + "linkcomment": "curated by the publishing authors", + "description": "The NMR datasets, curated by the publishing authors, was published in NMRShiftDB2. References to the dataset is given via DOI in the supporting information PDF.", + "subdiscipline": ["analytical chemistry"], + "tags": ["Carbohydrates", "NMR spectroscopy"] + }, + { + "title": "A new generation of terminal copper nitrenes and their application in aromatic C–H amination reactions", + "authors": "Fabian Thomas, Matthias Oster, Florian Schön, Kai C. Göbgen, Benedikt Amarouch, Dominik Steden, Alexander Hoffmann, Sonja Herres-Pawlis", + "journal": "Dalton Transactions", + "pubyear": 2021, + "linkpub": "https://doi.org/10.1039/D1DT00832C", + "linkdata": [ + { + "name": "Chemotion Repository", + "url": "https://doi.org/10.14272/UFNYJPFRGDSKSE-UHFFFAOYSA-N.1" + }, + { + "name": "Chemotion Repository", + "url": "https://doi.org/10.14272/LSGGPBYVWWQPOY-UHFFFAOYSA-N.1" + }, + { + "name": "Chemotion Repository", + "url": "https://doi.org/10.14272/AXGNYRCNCNZKKZ-UHFFFAOYSA-N.1" + }, + { + "name": "Chemotion Repository", + "url": "https://doi.org/10.14272/ZXFVPDKZHCLOHM-UHFFFAOYSA-N.1" + }, + { + "name": "Chemotion Repository", + "url": "https://doi.org/10.14272/MHRJPVSEKXPPCE-UHFFFAOYSA-N.1" + }, + { + "name": "Chemotion Repository", + "url": "https://doi.org/10.14272/FONYBVKTMVEXPM-UHFFFAOYSA-N.1" + }, + { + "name": "Chemotion Repository", + "url": "https://doi.org/10.14272/BJUATVHTJTTWSW-UHFFFAOYSA-H.1" + }, + { + "name": "CSD/CCDC", + "url": "https://doi.org/10.5517/ccdc.csd.cc23w7mw" + }, + { + "name": "CSD/CCDC", + "url": "https://doi.org/10.5517/ccdc.csd.cc23w7nx" + }, + { + "name": "CSD/CCDC", + "url": "https://doi.org/10.5517/ccdc.csd.cc23w7py" + }, + { + "name": "CSD/CCDC", + "url": "https://doi.org/10.5517/ccdc.csd.cc23w7qz" + }, + { + "name": "CSD/CCDC", + "url": "https://doi.org/10.5517/ccdc.csd.cc23w7r0" + }, + { + "name": "ioChemDB", + "url": "https://doi.org/10.19061/iochem-bd-6-84" + } + ], + "linkcomment": "curated by the publishing authors", + "description": "The datasets, curated by the publishing authors, contain NMR data in the instrument manufacturers formats and is also provided by Chemotion Repository in the open format JCAMP-DX. Crystallographic data as CIF files are available from CSD and computational data was deposited in ioChem-DB. References to the crystallographic data is given in the section on supporting information in the corresponding publication. References on NMR data can be retrieved from the supplementary information PDF. Please note that there were no Collection DOIs at the time of publication. Therefore, many dataset DOIs are reported.", + "subdiscipline": ["inorganic chemistry"], + "tags": ["inorganic synthesis"] + }, + { + "title": "Exceptional substrate diversity in oxygenation reactions catalyzed by a bis(µ-oxo) copper complex", + "authors": "Melanie Paul, Melissa Teubner, Benjamin Grimm-Lebsanft, Christiane Golchert, Yannick Meiners, Laura Senft, Kristina Keisers, Patricia Liebhäuser, Thomas Rösener, Florian Biebl, Sören Buchenau, Maria Naumova, Vadim Murzin, Roxanne Krug, Alexander Hoffmann, Jörg Pietruszka, Ivana Ivanovic-Burmazovic, Michael Rübhausen, Sonja Herres-Pawlis ", + "journal": "Chemistry – A European Journal", + "pubyear": 2020, + "linkpub": "https://doi.org/10.1002/chem.202000664", + "linkdata": [ + { + "name": "Chemotion Repository", + "url": "https://doi.org/10.14272/FCAMUPIRWKNASD-UHFFFAOYSA-N.1" + }, + { + "name": "Chemotion Repository", + "url": "https://doi.org/10.14272/XQWHZHODENELCJ-UHFFFAOYSA-N.1" + }, + { + "name": "Chemotion Repository", + "url": "https://doi.org/10.14272/WYPRQDLUGJFJCG-UHFFFAOYSA-N.1" + }, + { + "name": "Chemotion Repository", + "url": "https://doi.org/10.14272/SXYROFUQPFOADI-UHFFFAOYSA-N.1" + }, + { + "name": "Chemotion Repository", + "url": "https://doi.org/10.14272/NLACLAPNGFWSTA-UHFFFAOYSA-N.1" + }, + { + "name": "Chemotion Repository", + "url": "https://doi.org/10.14272/WOMQOOHUINDJRV-UHFFFAOYSA-M.1" + }, + { + "name": "Chemotion Repository", + "url": "https://doi.org/10.14272/WOMQOOHUINDJRV-UHFFFAOYSA-M.1" + }, + { + "name": "Chemotion Repository", + "url": "https://doi.org/10.14272/SQELSYLGCLCOLU-UHFFFAOYSA-M.1" + }, + { + "name": "Chemotion Repository", + "url": "https://doi.org/10.14272/SEXRCKWGFSXUOO-UHFFFAOYSA-N.1" + }, + { + "name": "Chemotion Repository", + "url": "https://doi.org/10.14272/JJGCDLVZJZGHBZ-UHFFFAOYSA-N.1" + }, + { + "name": "Chemotion Repository", + "url": "https://doi.org/10.14272/ODJOHIWKLOPSFF-UHFFFAOYSA-N.1" + }, + { + "name": "Chemotion Repository", + "url": "https://doi.org/10.14272/AEFJLSGXOWZNJZ-UHFFFAOYSA-N.1" + }, + { + "name": "Chemotion Repository", + "url": "https://doi.org/10.14272/BMNLXKVRGRRHKW-UHFFFAOYSA-N.1" + }, + { + "name": "CSD/CCDC", + "url": "https://doi.org/10.5517/ccdc.csd.cc23gtbr" + }, + { + "name": "CSD/CCDC", + "url": "https://doi.org/10.5517/ccdc.csd.cc23gtcs" + }, + { + "name": "CSD/CCDC", + "url": "https://doi.org/10.5517/ccdc.csd.cc23gtdt" + }, + { + "name": "CSD/CCDC", + "url": "https://doi.org/10.5517/ccdc.csd.cc23gtfv" + }, + { + "name": "CSD/CCDC", + "url": "https://doi.org/10.5517/ccdc.csd.cc23wtb5" + } + ], + "linkcomment": "curated by the publishing authors", + "description": "The datasets, curated by the publishing authors, contain NMR data in the instrument manufacturers formats and is also provided by Chemotion Repository in the open format JCAMP-DX. 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Wessjohann, Norbert Arnold, Bernhard Westermann", + "journal": "European Journal of Organic Chemistry", + "pubyear": 2021, + "linkpub": "https://doi.org/10.1002/ejoc.202100729", + "linkdata": [ + { + "name": "RADAR", + "url": "https://doi.org/10.22000/451" + }, + { + "name": "nmrXiv", + "url": "https://doi.org/10.57992/nmrxiv.p57" + } + ], + "linkcomment": "curated by Tillmann G. Fischer (IPB/NFDI4Chem)", + "description": "The dataset, prepared for publication under NFDI4Chem stewardship and published in RADAR, contains NMR and MS data in the instrument manufacturers formats as well as in open formats such as JCAMP-DX, NMReDATA (Mnova 14.1.1) for NMR data and mzML for MS data. Results from the bioassay are available as tabular files and as CSV. Additionally, all structures are provided as CTfiles and are listed, corresponding to their numbering in the publication, in a CSV also including IPB 3LC lab journal entries, SMILES structure codes and InChI and InChIKey identifiers. The corresponding scientific article references the dataset in the section on supporting information.", + "subdiscipline": ["organic chemistry", "natural product chemistry"], + "tags": ["natural products"] + }, + { + "title": "5α-Cyprinol sulfate: complete NMR assignment and revision of earlier published data, including the submission of a computer-readable assignment in NMReDATA format", + "authors": "Meike Hahn, Eric von Elert, Laurent Bigler, M. Dolores Díaz Hernández, Nils E. Schloerer", + "journal": "Magnetic Resonance in Chemistry", + "pubyear": 2018, + "linkpub": "https://doi.org/10.1002/mrc.4782", + "linkdata": [ + { + "name": "NMRShiftDB2", + "url": "https://doi.org/10.18716/nmrshiftdb2/60004113/nmredata_mrc_cd3od" + } + ], + "linkcomment": "curated by the publishing authors", + "description": "The dataset, curated by the publishing authors, is published in NMRShiftDB2 and also available from the publisher as supporting material. References to the dataset is given via DOI in the supporting information MS word document.", + "subdiscipline": ["organic chemistry", "natural product chemistry"], + "tags": ["natural products", "NMR spectroscopy"] + }, + { + "title": "Modular Synthesis of New Pyrroloquinoline Quinone Derivatives", + "authors": "Rachel Janßen, Violeta A. Vetsova, Dominik Putz, Peter Mayer, Lena J. Daumann", + "journal": "Synthesis", + "pubyear": 2023, + "linkpub": "https://doi.org/10.1055/s-0041-1738426", + "linkdata": [ + { + "name": "Chemotion Repository", + "url": "https://doi.org/10.14272/collection/RAJ_2022-08-25" + } + ], + "linkcomment": "curated by the publishing authors", + "description": "The dataset, curated by the publishing authors, was awarded with the FAIR4Chem Award 2023.", + "subdiscipline": ["organic chemistry"], + "tags": ["organic synthesis"] + }, + { + "title": "Predictive design of ordered mesoporous silica with well-defined, ultra-large mesopores", + "authors": "Charlotte Vogler, Stefan Naumann, Johanna R. Bruckner", + "journal": "Molecular Systems Design & Engineering", + "pubyear": 2022, + "linkpub": "https://doi.org/10.1039/D2ME00107A", + "linkdata": [ + { + "name": "DaRus", + "url": "https://doi.org/10.18419/darus-2374" + } + ], + "linkcomment": "curated by the publishing authors", + "description": "The dataset, curated by the publishing authors, was awarded with the FAIR4Chem Award 2023.", + "subdiscipline": [ + "physical chemistry", + "polymer chemistry", + "material science" + ], + "tags": ["mesoporous silica"] + }, + { + "title": "Modular Synthesis of trans-A2B2-Porphyrins with Terminal Esters: Systematically Extending the Scope of Linear Linkers for Porphyrin-Based MOFs", + "authors": "Stefan M. Marschner, Ritesh Haldar, Olaf Fuhr, Christof Wöll, Stefan Bräse", + "journal": "Chemistry – A European Journal", + "pubyear": 2020, + "linkpub": "https://doi.org/10.1002/chem.202003885", + "linkdata": [ + { + "name": "Chemotion Repository", + "url": "https://doi.org/10.14272/reaction/SA-FUHFF-UHFFFADPSC-PBTPREHATA-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ.4" + }, + { + "name": "Chemotion Repository", + "url": "https://doi.org/10.14272/reaction/SA-FUHFF-UHFFFADPSC-BHYVHYPBRY-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" + }, + { + "name": "Chemotion Repository", + "url": "https://doi.org/10.14272/reaction/SA-FUHFF-UHFFFADPSC-QKHPYPUCYC-UHFFFADPSC-NUHFF-NHYOA-NUHFF-ZZZ" + }, + { + "name": "Chemotion Repository", + "url": "https://doi.org/10.14272/reaction/SA-FUHFF-UHFFFADPSC-DJGWMTKKMO-UHFFFADPSC-NUHFF-NNYHH-NUHFF-ZZZ" + }, + { + "name": "Chemotion Repository", + "url": "https://doi.org/10.14272/reaction/SA-FUHFF-UHFFFADPSC-CQICNQVIXS-UHFFFADPSC-NUHFF-NKDHF-NUHFF-ZZZ" + }, + { + "name": "Chemotion Repository", + "url": "https://doi.org/10.14272/reaction/SA-FUHFF-UHFFFADPSC-UYKMRQXETK-UHFFFADPSC-NUHFF-NWLSV-NUHFF-ZZZ" + }, + { + "name": "Chemotion Repository", + "url": "https://doi.org/10.14272/reaction/SA-FUHFF-UHFFFADPSC-DVNRJSFZLK-UHFFFADPSC-NUHFF-NWLSV-NUHFF-ZZZ" + }, + { + "name": "Chemotion Repository", + "url": "https://doi.org/10.14272/reaction/SA-FUHFF-UHFFFADPSC-LVGOHACWPD-UHFFFADPSC-NUHFF-NUVBP-NUHFF-ZZZ" + }, + { + "name": "Chemotion Repository", + "url": "https://doi.org/10.14272/reaction/SA-FUHFF-UHFFFADPSC-JQQMHNZHWI-UHFFFADPSC-NUHFF-NNSBK-NUHFF-ZZZ" + }, + { + "name": "Chemotion Repository", + "url": "https://doi.org/10.14272/reaction/SA-FUHFF-UHFFFADPSC-DJCDFXZBRU-UHFFFADPSC-NUHFF-NOCLW-NUHFF-ZZZ" + }, + { + "name": "Chemotion Repository", + "url": "https://doi.org/10.14272/reaction/SA-FUHFF-UHFFFADPSC-LLIFZWKYAN-UHFFFADPSC-NUHFF-NHDGP-NUHFF-ZZZ" + }, + { + "name": "Chemotion Repository", + "url": "https://doi.org/10.14272/reaction/SA-FUHFF-UHFFFADPSC-LHQKMJBXIU-UHFFFADPSC-NUHFF-NLTSL-NUHFF-ZZZ" + }, + { + "name": "CSD/CCDC", + "url": "https://doi.org/10.5517/ccdc.csd.cc216k3y" + } + ], + "linkcomment": "curated by the publishing authors", + "description": "The datasets, curated by the publishing authors, were published in CSD and Chemotion Repository. Please note, that Collection DOIs did not exist at the time of publication. Hence, many dataset DOIs are reported.", + "subdiscipline": ["organic chemistry"], + "tags": ["porphyrins"] + }, + { + "title": "Antimicrobial Prenylated Isoflavones from the Leaves of the Amazonian Medicinal Plant Vatairea guianensis Aubl.", + "authors": "Serhat S. Çiçek, Mayra Galarza Pérez, Arlette Wenzel-Storjohann, Roberto M. Bezerra, Jorge F. O. Segovia, Ulrich Girreser, Isamu Kanzaki, and Deniz Tasdemir", + "journal": "Journal of Natural Products", + "pubyear": 2022, + "linkpub": "https://doi.org/10.1021/acs.jnatprod.1c01035", + "linkdata": [ + { + "name": "RADAR4Chem", + "url": "https://doi.org/10.22000/1865" + }, + { + "name": "nmrXiv", + "url": "https://doi.org/10.57992/nmrxiv.p55" + } + ], + "linkcomment": "curated by Tillmann G. Fischer (IPB/NFDI4Chem)", + "description": "The dataset, prepared for publication under NFDI4Chem stewardship and published in RADAR4Chem as well as nmrXiv, includes NMR, IR and MS data in the instrument manufacturers' formats as well as in open formats such as JCAMP-DX (TopSpin 4.3) for NMR data and mzML for MS data. UV-VIS spectra are only available as PDF format, due to challenges with data export, and all chemical structures are provided as Molfiles and listed in a CSV according to their numbering in the publication, including local sample identifiers, SMILES structure codes, and InChI and InChIKey identifiers. A markdown README and a rendered HTML version provide an entry point for human readers. The corresponding scientific article does not reference the dataset as it was published one year before the dataset was published.", + "subdiscipline": ["organic chemistry"] + } +] From 4ff069024b05afb0ae9edcfccbc9a27771d3b1ca Mon Sep 17 00:00:00 2001 From: Johannes Liermann Date: Fri, 16 Jan 2026 13:41:22 +0100 Subject: [PATCH 24/52] feat: add new publication entry with detailed description and links in lbe.json --- static/assets/lbe.json | 21 +++++++++++++++++++-- 1 file changed, 19 insertions(+), 2 deletions(-) diff --git a/static/assets/lbe.json b/static/assets/lbe.json index 59f96b28..2c4c6f01 100644 --- a/static/assets/lbe.json +++ b/static/assets/lbe.json @@ -1,4 +1,21 @@ [ + { + "title": "Allantofuranone Biosynthesis and Precursor-Directed Mutasynthesis of Hydroxylated Analogues", + "authors": "Carsten Wieder, Claudia Simon-Sánchez, Johannes C. Liermann, Rainer Wiechert, Karsten Andresen, Eckhard Thines, Till Opatz, Anja Schüffler", + "journal": "Journal of Natural Products", + "pubyear": 2025, + "linkpub": "https://doi.org/10.1021/acs.jnatprod.5c00197", + "linkdata": [ + { + "name": "Chemotion Repository", + "url": "https://doi.org/10.14272/collection/JCL_2025-02-05" + } + ], + "linkcomment": "curated by the publishing authors", + "description": "The publication deals with genome mining and heterologous biosynthesis experiments in Aspergillus oryzae, elucidating the biosynthetic pathway of allantofuranone and related compounds. The dataset, curated by the authors, published in Chemotion Repository includes analytical data of natural products and pathway intermediates obtained through biosynthetic reconstitution and precursor-directed mutasynthesis, demonstrating the production of hydroxylated analogues including the new natural products deoxyascocorynin, hydroxyterferol, and hydroxyallantofuranone.", + "subdiscipline": ["organic chemistry", "natural products chemistry"], + "tags": ["biosynthesis", "natural products", "genome mining"] + }, { "title": "Hydrogen bond redistribution effects in mixtures of protic ionic liquids sharing the same cation: non-ideal mixing with large negative mixing enthalpies", "authors": "Benjamin Golub, Daniel Ondo, Viviane Overbeck, Ralf Ludwig, Dietmar Paschek", @@ -668,7 +685,7 @@ ], "linkcomment": "curated by Tillmann G. Fischer (IPB/NFDI4Chem)", "description": "The dataset, prepared for publication under NFDI4Chem stewardship and published in RADAR, contains NMR and MS data in the instrument manufacturers formats as well as in open formats such as JCAMP-DX, NMReDATA (Mnova 14.1.1) for NMR data and mzML for MS data. Results from the bioassay are available as tabular files and as CSV. Additionally, all structures are provided as CTfiles and are listed, corresponding to their numbering in the publication, in a CSV also including IPB 3LC lab journal entries, SMILES structure codes and InChI and InChIKey identifiers. The corresponding scientific article references the dataset in the section on supporting information.", - "subdiscipline": ["organic chemistry", "natural product chemistry"], + "subdiscipline": ["organic chemistry", "natural products chemistry"], "tags": ["natural products"] }, { @@ -685,7 +702,7 @@ ], "linkcomment": "curated by the publishing authors", "description": "The dataset, curated by the publishing authors, is published in NMRShiftDB2 and also available from the publisher as supporting material. References to the dataset is given via DOI in the supporting information MS word document.", - "subdiscipline": ["organic chemistry", "natural product chemistry"], + "subdiscipline": ["organic chemistry", "natural products chemistry"], "tags": ["natural products", "NMR spectroscopy"] }, { From 8780187b4c1f5163181e626e3ca43638cda40ff8 Mon Sep 17 00:00:00 2001 From: Johannes Liermann Date: Fri, 16 Jan 2026 14:32:47 +0100 Subject: [PATCH 25/52] feat: add multiple new publication entries with detailed descriptions and links in lbe.json --- static/assets/lbe.json | 218 +++++++++++++++++++++++++++++++++++++++++ 1 file changed, 218 insertions(+) diff --git a/static/assets/lbe.json b/static/assets/lbe.json index 2c4c6f01..2bb55b3e 100644 --- a/static/assets/lbe.json +++ b/static/assets/lbe.json @@ -1,4 +1,222 @@ [ + { + "title": "Supported Binuclear Gold Phosphine Complexes as CO Oxidation Catalysts: Insights into the Formation of Surface-Stabilized Au Particles", + "authors": "Fabian Rang, Tim Delrieux, Florian Maurer, Franziska Flecken, Jan-Dierk Grunwaldt, Schirin Hanf", + "journal": "Small Science", + "pubyear": 2024, + "linkpub": "https://doi.org/10.1002/smsc.202400345", + "linkdata": [ + { + "name": "Zenodo", + "url": "https://zenodo.org/records/14054929" + } + ], + "linkcomment": "curated by the publishing authors", + "description": "The dataset, curated by the publishing authors, contains detailed data on supported binuclear gold phosphine complexes and their structural evolution during catalytic CO oxidation reactions. The study provides comprehensive characterization of surface-stabilized Au particle formation and catalytic performance.", + "subdiscipline": ["inorganic chemistry", "catalysis"], + "tags": ["gold catalysts", "CO oxidation", "heterogeneous catalysis"] + }, + { + "title": "A Solid Xantphos Macroligand Based on Porous Organic Polymers for the Catalytic Hydrogenation of CO₂", + "authors": "Arne Nisters, Torsten Gutmann, Sun-Myung Kim, Jan Philipp Hofmann, Marcus Rose", + "journal": "RSC Sustainability", + "pubyear": 2024, + "linkpub": "https://doi.org/10.1039/D4SU00164H", + "linkdata": [ + { + "name": "Zenodo", + "url": "https://zenodo.org/doi/10.5281/zenodo.10805184" + } + ], + "linkcomment": "curated by the publishing authors", + "description": "The dataset, curated by the publishing authors, includes data on the design and synthesis of solid xantphos macroligands incorporated into porous organic polymers for catalytic CO₂ hydrogenation. The dataset documents catalyst characterization, reaction optimization, and recyclability studies", + "subdiscipline": ["organic chemistry", "catalysis"], + "tags": ["CO2 hydrogenation", "catalysis", "porous materials"] + }, + { + "title": "Deep Annotation of Donated Chemical Probes (DCP) in Organotypic Human Liver Cultures and Patient-Derived Organoids from Tumor and Normal Colorectum", + "authors": "Claudia Tredup, Benardina Ndreshkjana, Natalie S. Schneider, Amelie Tjaden, Aurino M. Kemas, Sonia Youhanna, Volker M. Lauschke, Benedict-Tilman Berger, Andreas Krämer, Lena M. Berger, Sandra Röhm, Stefan Knapp, Henner F. Farin, Susanne Müller", + "journal": "ACS Chemical Biology", + "pubyear": 2023, + "linkpub": "https://doi.org/10.1021/acschembio.2c00877", + "linkdata": [ + { + "name": "CHEMBL/SGC-FFM", + "url": "https://www.sgc-ffm.uni-frankfurt.de/" + }, + { + "name": "CHEMBL Database", + "url": "https://www.ebi.ac.uk/chembl/" + } + ], + "linkcomment": "curated by the publishing authors", + "description": "The dataset, curated by the publishing authors, contains comprehensive characterization data of 97 donated chemical probes in organotypic human tissues and patient-derived organoids from tumor and normal colorectal tissue. The study provides deep annotation of probe behavior in disease-relevant biological systems including activity assays and target engagement measurements.", + "subdiscipline": ["biochemistry", "chemical biology"], + "tags": ["chemical probes", "organoids", "drug discovery"] + }, + { + "title": "Transition-metal Substituted Polyoxometalates as Soluble RedOx Mediators in Electrocatalytic Biomass Conversion", + "authors": "Sonja D. Mürtz, Jan-Christian Raabe, Maximilian J. Poller, Regina Palkovits, Jakob Albert, Nils Kurig", + "journal": "ChemCatChem", + "pubyear": 2024, + "linkpub": "https://doi.org/10.1002/cctc.202301632", + "linkdata": [ + { + "name": "Zenodo", + "url": "https://doi.org/10.5281/zenodo.10636451" + } + ], + "linkcomment": "curated by the publishing authors", + "description": "The dataset, curated by the publishing authors, includes comprehensive characterization of transition-metal substituted polyoxometalates (V, Ni, Co, Mn) as redox mediators in electrocatalytic biomass conversion. The dataset contains electrochemical measurements, spectroscopic data, and mechanistic insights into the catalytic oxidation of bio-based compounds.", + "subdiscipline": ["inorganic chemistry", "catalysis"], + "tags": ["polyoxometalates", "biomass conversion", "electrocatalysis"] + }, + { + "title": "A De Novo Metalloenzyme for Cerium Photoredox Catalysis", + "authors": "Andreas Sebastian Klein, Florian Leiss-Maier, Rahel Mühlhofer, Benedikt Boesen, Ghulam Mustafa, Hannah Kugler, Cathleen Zeymer", + "journal": "Journal of the American Chemical Society", + "pubyear": 2024, + "linkpub": "https://doi.org/10.1021/jacs.4c04618", + "linkdata": [ + { + "name": "mediaTUM", + "url": "https://doi.org/10.14459/2024mp1743919" + } + ], + "linkcomment": "curated by the publishing authors", + "description": "The dataset, curated by the publishing authors, contains structural and biochemical characterization data of a de novo designed metalloenzyme incorporating cerium for photoredox catalysis. The dataset includes protein characterization, crystallographic data, and photocatalytic activity measurements.", + "subdiscipline": ["biochemistry", "biocatalysis"], + "tags": ["metalloenzymes", "photoredox catalysis", "protein engineering"] + }, + { + "title": "Electrochemical Removal of HF from Carbonate-based LiPF₆-containing Li-ion Battery Electrolytes", + "authors": "Xiaokun Ge, Marten Huck, Andreas Kuhlmann, Michael Tiemann, Christian Weinberger, Xiaodan Xu, Zhenyu Zhao, Hans-Georg Steinrück", + "journal": "Journal of The Electrochemical Society", + "pubyear": 2024, + "linkpub": "https://doi.org/10.1149/1945-7111/ad30d3", + "linkdata": [ + { + "name": "Zenodo", + "url": "https://doi.org/10.5281/zenodo.10458969" + } + ], + "linkcomment": "curated by the publishing authors", + "description": "The dataset, curated by the publishing authors, contains electrochemical data on the selective removal of HF from LiPF₆-containing Li-ion battery electrolytes using a specialized cell configuration with copper and platinum electrodes. The dataset includes detailed electrochemical measurements and analysis of electrolyte degradation mechanisms.", + "subdiscipline": ["physical chemistry", "electrochemistry"], + "tags": ["battery electrolytes", "electrochemistry", "HF removal"] + }, + { + "title": "Lifecycle of Pd Clusters: Following the Formation and Evolution of Active Pd Clusters on Ceria During CO Oxidation by In Situ/Operando Characterization Techniques", + "authors": "Daria Gashnikova, Florian Maurer, Miriam R. Bauer, Sarah Bernart, Jelena Jelic, Mads Lützen, Carina B. Maliakkal, Paolo Dolcet, Felix Studt, Christian Kübel, Christian D. Damsgaard, Maria Casapu, Jan-Dierk Grunwaldt", + "journal": "ACS Catalysis", + "pubyear": 2024, + "linkpub": "http://doi.org/10.1021/acscatal.4c02077", + "linkdata": [ + { + "name": "RADAR4KIT", + "url": "http://doi.org/10.35097/0k5f6x56uxjsw7cw" + } + ], + "linkcomment": "curated by the publishing authors", + "description": "The dataset, curated by the publishing authors, includes in situ and operando characterization data of palladium clusters on ceria during CO oxidation. The comprehensive dataset contains spectroscopic measurements, microscopy data, and kinetic analysis documenting the formation, evolution, and deactivation mechanisms of active Pd clusters.", + "subdiscipline": ["catalysis", "physical chemistry"], + "tags": ["palladium catalysts", "CO oxidation", "operando spectroscopy"] + }, + { + "title": "Biocatalytic Ether Lipid Synthesis by an Archaeal Glycerolprenylase", + "authors": "Felix Kaspar, Lea Eilert, Sophie Staar, Sangwar Wadtey Oung, Mario Wolter, Charity S. G. Ganskow, Sebastian Kemper, Philipp Klahn, Christoph R. Jacob, Wulf Blankenfeldt, Anett Schallmey", + "journal": "Angewandte Chemie International Edition", + "pubyear": 2024, + "linkpub": "https://doi.org/10.1002/anie.202412597", + "linkdata": [ + { + "name": "Zenodo", + "url": "https://doi.org/10.5281/zenodo.10649400" + } + ], + "linkcomment": "curated by the publishing authors", + "description": "The dataset, curated by the publishing authors, includes comprehensive characterization data of archaeal geranylgeranylglyceryl phosphate synthase for biocatalytic ether lipid synthesis. The dataset demonstrates the promiscuous substrate scope and perfect control over glycerol configuration with detailed enzyme kinetics and structural analysis.", + "subdiscipline": ["biochemistry", "biocatalysis"], + "tags": ["biocatalysis", "enzyme engineering", "lipid synthesis"] + }, + { + "title": "Diiminium Nucleophile Adducts Are Stable and Convenient Strong Lewis Acids", + "authors": "Niklas Bormann, Jas S. Ward, Ann Kathrin Bergmann, Paula Wenz, Kari Rissanen, Yiwei Gong, Wolf-Benedikt Hatz, Alexander Burbaum, Florian F. Mulks", + "journal": "Chemistry – A European Journal", + "pubyear": 2023, + "linkpub": "https://doi.org/10.1002/chem.202302089", + "linkdata": [ + { + "name": "iO-Chem BD", + "url": "https://doi.org/10.19061/iochem-bd-6-233" + } + ], + "linkcomment": "curated by the publishing authors", + "description": "The dataset, curated by the publishing authors, contains synthesis and characterization data of diiminium nucleophile adducts as stable and convenient strong Lewis acids. The study includes X-ray crystallographic data, spectroscopic analysis, and reactivity studies demonstrating applications in fluoride, hydride, and oxide abstraction reactions.", + "subdiscipline": ["organic chemistry", "inorganic chemistry"], + "tags": ["Lewis acids", "fluoride abstraction", "synthetic chemistry"] + }, + { + "title": "Making Photocatalysis Comparable Using a Modular and Characterized Open-Source Photoreactor", + "authors": "Daniel Kowalczyk, Pengcheng Li, Amir Abbas, Jonas Eichhorn, Philipp Buday, Magdalena Heiland, Andrea Pannwitz, Felix H. Schacher, Wolfgang Weigand, Carsten Streb, Dirk Ziegenbalg", + "journal": "ChemPhotoChem", + "pubyear": 2022, + "linkpub": "https://doi.org/10.1002/cptc.202200044", + "linkdata": [ + { + "name": "GitHub", + "url": "https://github.com/photonZfeed/modularPhotoreactor" + }, + { + "name": "Zenodo", + "url": "https://doi.org/10.5281/zenodo.5614942" + } + ], + "linkcomment": "curated by the publishing authors", + "description": "The dataset, curated by the publishing authors, includes detailed documentation and characterization data of a modular, open-source photoreactor platform for reproducible photocatalytic experiments. The dataset provides comprehensive technical specifications, assembly instructions, and standardized procedures enabling comparable photocatalysis research across different laboratories.", + "subdiscipline": ["organic chemistry", "catalysis"], + "tags": ["photocatalysis", "open-source", "photoreactor"] + }, + { + "title": "Why alloying with noble metals does not decrease the oxidation of platinum: a DFT-based ab initio thermodynamics study", + "authors": "Alexander Kafka, Franziska Hess", + "journal": "Physical Chemistry Chemical Physics", + "pubyear": 2024, + "linkpub": "https://doi.org/10.1039/D4CP01807A", + "linkdata": [ + { + "name": "NOMAD", + "url": "https://dx.doi.org/10.17172/NOMAD/2024.08.21-1" + } + ], + "linkcomment": "curated by the publishing authors", + "description": "The dataset, curated by the publishing authors, contains computational data from density functional theory (DFT) calculations and ab initio thermodynamics investigating the bulk stability of platinum alloys (Pt–Au, Pt–Ir, Pt–Re, Pt–W, Pt–Ag, Pt–Rh, Pt–Cu, Pt–Ni, and Pt–Co) and their oxides. The study explores strategies to reduce platinum oxidation and corrosion through alloying, demonstrating that platinum and oxygen affinity of the alloying metal are correlated. Copper was identified as a promising candidate for stabilizing platinum catalysts in the Ostwald process.", + "subdiscipline": ["physical chemistry", "materials science", "catalysis"], + "tags": [ + "platinum alloys", + "DFT calculations", + "thermodynamics", + "catalysis", + "corrosion" + ] + }, + { + "title": "Autonomous Battery Optimization by Deploying Distributed Experiments and Simulations", + "authors": "Monika Vogler, Simon Krarup Steensen, Francisco Fernando Ramírez, Leon Merker, Jonas Busk, Johan Martin Carlsson, Laura Hannemose Rieger, Bojing Zhang, François Liot, Giovanni Pizzi, Felix Hanke, Eibar Flores, Hamidreza Hajiyani, Stefan Fuchs, Alexey Sanin, Miran Gaberšček, Ivano Eligio Castelli, Simon Clark, Tejs Vegge, Arghya Bhowmik, Helge Sören Stein", + "journal": "Advanced Energy Materials", + "pubyear": 2024, + "linkpub": "https://doi.org/10.1002/aenm.202403263", + "linkdata": [ + { + "name": "Materials Cloud", + "url": "https://doi.org/10.24435/materialscloud:qt-1s" + } + ], + "linkcomment": "curated by the publishing authors", + "description": "The dataset, curated by the publishing authors, contains data from the FINALES framework for autonomous battery optimization using distributed experiments and simulations. The dataset includes electrolyte formulation data, computational simulation results, and end-of-life prediction models demonstrating automated approaches combining experimental and computational battery research methods.", + "subdiscipline": ["physical chemistry", "materials science"], + "tags": ["battery materials", "autonomous optimization", "machine learning"] + }, { "title": "Allantofuranone Biosynthesis and Precursor-Directed Mutasynthesis of Hydroxylated Analogues", "authors": "Carsten Wieder, Claudia Simon-Sánchez, Johannes C. Liermann, Rainer Wiechert, Karsten Andresen, Eckhard Thines, Till Opatz, Anja Schüffler", From 1fafd67b68be18be00d822a28defd183202d3a5a Mon Sep 17 00:00:00 2001 From: Johannes Liermann Date: Fri, 16 Jan 2026 14:50:49 +0100 Subject: [PATCH 26/52] feat: remove outdated publication entries and retain relevant data in lbe.json --- static/assets/lbe.json | 142 +---------------------------------------- 1 file changed, 1 insertion(+), 141 deletions(-) diff --git a/static/assets/lbe.json b/static/assets/lbe.json index 2bb55b3e..9bdfca94 100644 --- a/static/assets/lbe.json +++ b/static/assets/lbe.json @@ -1,144 +1,4 @@ [ - { - "title": "Supported Binuclear Gold Phosphine Complexes as CO Oxidation Catalysts: Insights into the Formation of Surface-Stabilized Au Particles", - "authors": "Fabian Rang, Tim Delrieux, Florian Maurer, Franziska Flecken, Jan-Dierk Grunwaldt, Schirin Hanf", - "journal": "Small Science", - "pubyear": 2024, - "linkpub": "https://doi.org/10.1002/smsc.202400345", - "linkdata": [ - { - "name": "Zenodo", - "url": "https://zenodo.org/records/14054929" - } - ], - "linkcomment": "curated by the publishing authors", - "description": "The dataset, curated by the publishing authors, contains detailed data on supported binuclear gold phosphine complexes and their structural evolution during catalytic CO oxidation reactions. The study provides comprehensive characterization of surface-stabilized Au particle formation and catalytic performance.", - "subdiscipline": ["inorganic chemistry", "catalysis"], - "tags": ["gold catalysts", "CO oxidation", "heterogeneous catalysis"] - }, - { - "title": "A Solid Xantphos Macroligand Based on Porous Organic Polymers for the Catalytic Hydrogenation of CO₂", - "authors": "Arne Nisters, Torsten Gutmann, Sun-Myung Kim, Jan Philipp Hofmann, Marcus Rose", - "journal": "RSC Sustainability", - "pubyear": 2024, - "linkpub": "https://doi.org/10.1039/D4SU00164H", - "linkdata": [ - { - "name": "Zenodo", - "url": "https://zenodo.org/doi/10.5281/zenodo.10805184" - } - ], - "linkcomment": "curated by the publishing authors", - "description": "The dataset, curated by the publishing authors, includes data on the design and synthesis of solid xantphos macroligands incorporated into porous organic polymers for catalytic CO₂ hydrogenation. The dataset documents catalyst characterization, reaction optimization, and recyclability studies", - "subdiscipline": ["organic chemistry", "catalysis"], - "tags": ["CO2 hydrogenation", "catalysis", "porous materials"] - }, - { - "title": "Deep Annotation of Donated Chemical Probes (DCP) in Organotypic Human Liver Cultures and Patient-Derived Organoids from Tumor and Normal Colorectum", - "authors": "Claudia Tredup, Benardina Ndreshkjana, Natalie S. Schneider, Amelie Tjaden, Aurino M. Kemas, Sonia Youhanna, Volker M. Lauschke, Benedict-Tilman Berger, Andreas Krämer, Lena M. Berger, Sandra Röhm, Stefan Knapp, Henner F. Farin, Susanne Müller", - "journal": "ACS Chemical Biology", - "pubyear": 2023, - "linkpub": "https://doi.org/10.1021/acschembio.2c00877", - "linkdata": [ - { - "name": "CHEMBL/SGC-FFM", - "url": "https://www.sgc-ffm.uni-frankfurt.de/" - }, - { - "name": "CHEMBL Database", - "url": "https://www.ebi.ac.uk/chembl/" - } - ], - "linkcomment": "curated by the publishing authors", - "description": "The dataset, curated by the publishing authors, contains comprehensive characterization data of 97 donated chemical probes in organotypic human tissues and patient-derived organoids from tumor and normal colorectal tissue. The study provides deep annotation of probe behavior in disease-relevant biological systems including activity assays and target engagement measurements.", - "subdiscipline": ["biochemistry", "chemical biology"], - "tags": ["chemical probes", "organoids", "drug discovery"] - }, - { - "title": "Transition-metal Substituted Polyoxometalates as Soluble RedOx Mediators in Electrocatalytic Biomass Conversion", - "authors": "Sonja D. Mürtz, Jan-Christian Raabe, Maximilian J. Poller, Regina Palkovits, Jakob Albert, Nils Kurig", - "journal": "ChemCatChem", - "pubyear": 2024, - "linkpub": "https://doi.org/10.1002/cctc.202301632", - "linkdata": [ - { - "name": "Zenodo", - "url": "https://doi.org/10.5281/zenodo.10636451" - } - ], - "linkcomment": "curated by the publishing authors", - "description": "The dataset, curated by the publishing authors, includes comprehensive characterization of transition-metal substituted polyoxometalates (V, Ni, Co, Mn) as redox mediators in electrocatalytic biomass conversion. The dataset contains electrochemical measurements, spectroscopic data, and mechanistic insights into the catalytic oxidation of bio-based compounds.", - "subdiscipline": ["inorganic chemistry", "catalysis"], - "tags": ["polyoxometalates", "biomass conversion", "electrocatalysis"] - }, - { - "title": "A De Novo Metalloenzyme for Cerium Photoredox Catalysis", - "authors": "Andreas Sebastian Klein, Florian Leiss-Maier, Rahel Mühlhofer, Benedikt Boesen, Ghulam Mustafa, Hannah Kugler, Cathleen Zeymer", - "journal": "Journal of the American Chemical Society", - "pubyear": 2024, - "linkpub": "https://doi.org/10.1021/jacs.4c04618", - "linkdata": [ - { - "name": "mediaTUM", - "url": "https://doi.org/10.14459/2024mp1743919" - } - ], - "linkcomment": "curated by the publishing authors", - "description": "The dataset, curated by the publishing authors, contains structural and biochemical characterization data of a de novo designed metalloenzyme incorporating cerium for photoredox catalysis. The dataset includes protein characterization, crystallographic data, and photocatalytic activity measurements.", - "subdiscipline": ["biochemistry", "biocatalysis"], - "tags": ["metalloenzymes", "photoredox catalysis", "protein engineering"] - }, - { - "title": "Electrochemical Removal of HF from Carbonate-based LiPF₆-containing Li-ion Battery Electrolytes", - "authors": "Xiaokun Ge, Marten Huck, Andreas Kuhlmann, Michael Tiemann, Christian Weinberger, Xiaodan Xu, Zhenyu Zhao, Hans-Georg Steinrück", - "journal": "Journal of The Electrochemical Society", - "pubyear": 2024, - "linkpub": "https://doi.org/10.1149/1945-7111/ad30d3", - "linkdata": [ - { - "name": "Zenodo", - "url": "https://doi.org/10.5281/zenodo.10458969" - } - ], - "linkcomment": "curated by the publishing authors", - "description": "The dataset, curated by the publishing authors, contains electrochemical data on the selective removal of HF from LiPF₆-containing Li-ion battery electrolytes using a specialized cell configuration with copper and platinum electrodes. The dataset includes detailed electrochemical measurements and analysis of electrolyte degradation mechanisms.", - "subdiscipline": ["physical chemistry", "electrochemistry"], - "tags": ["battery electrolytes", "electrochemistry", "HF removal"] - }, - { - "title": "Lifecycle of Pd Clusters: Following the Formation and Evolution of Active Pd Clusters on Ceria During CO Oxidation by In Situ/Operando Characterization Techniques", - "authors": "Daria Gashnikova, Florian Maurer, Miriam R. Bauer, Sarah Bernart, Jelena Jelic, Mads Lützen, Carina B. Maliakkal, Paolo Dolcet, Felix Studt, Christian Kübel, Christian D. Damsgaard, Maria Casapu, Jan-Dierk Grunwaldt", - "journal": "ACS Catalysis", - "pubyear": 2024, - "linkpub": "http://doi.org/10.1021/acscatal.4c02077", - "linkdata": [ - { - "name": "RADAR4KIT", - "url": "http://doi.org/10.35097/0k5f6x56uxjsw7cw" - } - ], - "linkcomment": "curated by the publishing authors", - "description": "The dataset, curated by the publishing authors, includes in situ and operando characterization data of palladium clusters on ceria during CO oxidation. The comprehensive dataset contains spectroscopic measurements, microscopy data, and kinetic analysis documenting the formation, evolution, and deactivation mechanisms of active Pd clusters.", - "subdiscipline": ["catalysis", "physical chemistry"], - "tags": ["palladium catalysts", "CO oxidation", "operando spectroscopy"] - }, - { - "title": "Biocatalytic Ether Lipid Synthesis by an Archaeal Glycerolprenylase", - "authors": "Felix Kaspar, Lea Eilert, Sophie Staar, Sangwar Wadtey Oung, Mario Wolter, Charity S. G. Ganskow, Sebastian Kemper, Philipp Klahn, Christoph R. Jacob, Wulf Blankenfeldt, Anett Schallmey", - "journal": "Angewandte Chemie International Edition", - "pubyear": 2024, - "linkpub": "https://doi.org/10.1002/anie.202412597", - "linkdata": [ - { - "name": "Zenodo", - "url": "https://doi.org/10.5281/zenodo.10649400" - } - ], - "linkcomment": "curated by the publishing authors", - "description": "The dataset, curated by the publishing authors, includes comprehensive characterization data of archaeal geranylgeranylglyceryl phosphate synthase for biocatalytic ether lipid synthesis. The dataset demonstrates the promiscuous substrate scope and perfect control over glycerol configuration with detailed enzyme kinetics and structural analysis.", - "subdiscipline": ["biochemistry", "biocatalysis"], - "tags": ["biocatalysis", "enzyme engineering", "lipid synthesis"] - }, { "title": "Diiminium Nucleophile Adducts Are Stable and Convenient Strong Lewis Acids", "authors": "Niklas Bormann, Jas S. Ward, Ann Kathrin Bergmann, Paula Wenz, Kari Rissanen, Yiwei Gong, Wolf-Benedikt Hatz, Alexander Burbaum, Florian F. Mulks", @@ -173,7 +33,7 @@ } ], "linkcomment": "curated by the publishing authors", - "description": "The dataset, curated by the publishing authors, includes detailed documentation and characterization data of a modular, open-source photoreactor platform for reproducible photocatalytic experiments. The dataset provides comprehensive technical specifications, assembly instructions, and standardized procedures enabling comparable photocatalysis research across different laboratories.", + "description": "This dataset was the winner of the FAIR4Chem Award 2025. Curated by the publishing authors, it includes detailed documentation and characterization data of a modular, open-source photoreactor platform for reproducible photocatalytic experiments. The dataset provides comprehensive technical specifications, assembly instructions, and standardized procedures enabling comparable photocatalysis research across different laboratories.", "subdiscipline": ["organic chemistry", "catalysis"], "tags": ["photocatalysis", "open-source", "photoreactor"] }, From aedb72e855835b70b20706e7a5d057e0901b708c Mon Sep 17 00:00:00 2001 From: Johannes Liermann Date: Fri, 16 Jan 2026 15:11:48 +0100 Subject: [PATCH 27/52] feat: add multiple new publication entries with detailed descriptions and links in lbe.json --- static/assets/lbe.json | 141 ++++++++++++++++++++++++++++++++++++++++- 1 file changed, 140 insertions(+), 1 deletion(-) diff --git a/static/assets/lbe.json b/static/assets/lbe.json index 9bdfca94..8471ead3 100644 --- a/static/assets/lbe.json +++ b/static/assets/lbe.json @@ -1,4 +1,143 @@ [ + { + "title": "Adsorption of light gases in covalent organic frameworks: comparison of classical density functional theory and grand canonical Monte Carlo simulations", + "authors": "Christopher Keßler, Johannes Eller, Joachim Gross, Niels Hansen", + "journal": "Microporous and Mesoporous Materials", + "pubyear": 2021, + "linkpub": "https://doi.org/10.1016/j.micromeso.2021.111263", + "linkdata": [ + { + "name": "DaRUS", + "url": "https://doi.org/10.18419/darus-1775" + } + ], + "linkcomment": "curated by the publishing authors", + "description": "This dataset was the winner of the FAIR4Chem Award 2022. Curated by the publishing authors, it contains PC-SAFT-based classical DFT calculations and grand canonical Monte Carlo simulations for adsorption of methane, ethane, n-butane, nitrogen, and their binary mixtures in the COFs TpPa-1 and 2,3-DhaTph up to 50 bar, showing excellent agreement and selective enrichment of longer hydrocarbons.", + "subdiscipline": [ + "physical chemistry", + "materials science", + "chemical engineering" + ], + "tags": [ + "covalent organic frameworks", + "adsorption", + "classical DFT", + "GCMC", + "PC-SAFT" + ] + }, + { + "title": "Electronic Structure of a Diiron Complex", + "authors": "Mario Winkler, Marc Schnierle, Felix Ehrlich, Kim-Isabelle Mehnert, David Hunger, Alena M. Sheveleva, Lukas Burkhardt, Matthias Bauer, Floriana Tuna, Mark R. Ringenberg, Joris van Slageren", + "journal": "Inorganic Chemistry", + "pubyear": 2021, + "linkpub": "https://doi.org/10.1021/acs.inorgchem.0c03259", + "linkdata": [ + { + "name": "DaRUS", + "url": "https://doi.org/10.18419/darus-1410" + } + ], + "linkcomment": "curated by the publishing authors", + "description": "The dataset, curated by the publishing authors, accompanies a multitechnique study of the diiron complex [(dppf)Fe(CO)3]0/+ using magnetic circular dichroism, X-ray absorption/emission, high-frequency EPR, and Mössbauer spectroscopy to pinpoint oxidation at the carbonyl iron center and characterize low-spin iron(I) with slow spin dynamics.", + "subdiscipline": [ + "inorganic chemistry", + "physical chemistry", + "spectroscopy" + ], + "tags": [ + "diiron complex", + "EPR", + "Mössbauer", + "X-ray spectroscopy", + "spin dynamics" + ] + }, + { + "title": "Dynamic Modelling of Phosphorolytic Cleavage Catalyzed by Pyrimidine-Nucleoside Phosphorylase", + "authors": "Robert T. Giessmann, Niels Krausch, Felix Kaspar, Mariano Nicolas Cruz Bournazou, Anke Wagner, Peter Neubauer, Matthias Gimpel", + "journal": "Processes", + "pubyear": 2019, + "linkpub": "https://doi.org/10.3390/pr7060380", + "linkdata": [ + { + "name": "Zenodo", + "url": "https://doi.org/10.5281/zenodo.3243352" + } + ], + "linkcomment": "curated by the publishing authors", + "description": "This dataset was the winner of the FAIR4Chem Award 2022. Curated by the publishing authors, it contains UV/Vis time-course measurements used to build an ODE-based dynamic model for phosphorolytic cleavage of deoxythymidine by pyrimidine-nucleoside phosphorylase. It captures full reaction trajectories to equilibrium for substrate/product pairs and underpins kinetic parameterization and validation of the reversible enzymatic model.", + "subdiscipline": [ + "biochemical engineering", + "enzymology", + "process modeling" + ], + "tags": [ + "pyrimidine-nucleoside phosphorylase", + "dynamic modeling", + "UV/Vis", + "enzyme kinetics", + "ODE model" + ] + }, + { + "title": "FAIR and scalable management of small-angle X-ray scattering data", + "authors": "Torsten Giess, Selina Itzigehl, Jan Range, Richard Schömig, Johanna R. Bruckner, Jürgen Pleiss", + "journal": "Journal of Applied Crystallography", + "pubyear": 2023, + "linkpub": "https://doi.org/10.1107/S1600576723001577", + "linkdata": [ + { + "name": "DaRUS", + "url": "https://doi.org/10.18419/darus-2842" + }, + { + "name": "GitHub", + "url": "https://github.com/FAIRChemistry/SAS_toolbox/releases/tag/v1.0.0" + } + ], + "linkcomment": "curated by the publishing authors", + "description": "The dataset, curated by the publishing authors, packages the SAS-tools Python workflow (pyAnIML, easyDataverse, Jupyter) for FAIR management of small-angle X-ray scattering data, including raw SAXS measurements, AnIML metadata, OMEX archives, and analysis scripts applied to alkyltrimethylammonium surfactant phase diagrams varying chain length and counterions.", + "subdiscipline": [ + "physical chemistry", + "analytical chemistry", + "research data management" + ], + "tags": [ + "SAXS", + "FAIR data", + "AnIML", + "Dataverse", + "surfactant phase diagrams" + ] + }, + { + "title": "Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models", + "authors": "Hamzeh Kraus, Marc Högler, Niels Hansen", + "journal": "The Journal of Physical Chemistry C", + "pubyear": 2023, + "linkpub": "https://doi.org/10.1021/acs.jpcc.3c01974", + "linkdata": [ + { + "name": "DaRUS", + "url": "https://doi.org/10.18419/darus-3067" + } + ], + "linkcomment": "curated by the publishing authors", + "description": "The dataset, curated by the publishing authors, contains molecular dynamics simulations of 5 nm cylindrical silica mesopores saturated with 14 solvents. It provides trajectories and analyses for self-diffusion via Einstein MSD fits and discretized Smoluchowski diffusion, quantifying bulk-to-pore diffusion ratios of ~2–3 and assessing confinement effects for crystalline vs. amorphous silica pores.", + "subdiscipline": [ + "physical chemistry", + "materials science", + "computational chemistry" + ], + "tags": [ + "mesoporous silica", + "molecular dynamics", + "self-diffusion", + "confinement", + "Smoluchowski diffusion" + ] + }, { "title": "Diiminium Nucleophile Adducts Are Stable and Convenient Strong Lewis Acids", "authors": "Niklas Bormann, Jas S. Ward, Ann Kathrin Bergmann, Paula Wenz, Kari Rissanen, Yiwei Gong, Wolf-Benedikt Hatz, Alexander Burbaum, Florian F. Mulks", @@ -13,7 +152,7 @@ ], "linkcomment": "curated by the publishing authors", "description": "The dataset, curated by the publishing authors, contains synthesis and characterization data of diiminium nucleophile adducts as stable and convenient strong Lewis acids. The study includes X-ray crystallographic data, spectroscopic analysis, and reactivity studies demonstrating applications in fluoride, hydride, and oxide abstraction reactions.", - "subdiscipline": ["organic chemistry", "inorganic chemistry"], + "subdiscipline": ["organic chemistry", "catalysis"], "tags": ["Lewis acids", "fluoride abstraction", "synthetic chemistry"] }, { From 8deda6c86e00694e4c09573deb169f38209b6704 Mon Sep 17 00:00:00 2001 From: Johannes Liermann Date: Fri, 16 Jan 2026 15:15:05 +0100 Subject: [PATCH 28/52] feat: add new publication entry on Raman and ATR-FTIR spectra of weathered and biofouled polymers in lbe.json --- static/assets/lbe.json | 32 ++++++++++++++++++++++++++++++++ 1 file changed, 32 insertions(+) diff --git a/static/assets/lbe.json b/static/assets/lbe.json index 8471ead3..caa02db2 100644 --- a/static/assets/lbe.json +++ b/static/assets/lbe.json @@ -138,6 +138,38 @@ "Smoluchowski diffusion" ] }, + { + "title": "Database of Raman and ATR-FTIR spectra of weathered and biofouled polymers", + "authors": "Robin Lenz, Franziska Fischer, Melinda Arnold, Verónica Fernández-González, Carmen María Moscoso Pérez, José Manuel Andrade-Garda, Soledad Muniategui-Lorenzo, Dieter Fischer", + "journal": "Zenodo", + "pubyear": 2023, + "linkpub": "https://doi.org/10.5281/zenodo.8314801", + "linkdata": [ + { + "name": "GitHub", + "url": "https://github.com/robna/MPX_specDB" + }, + { + "name": "RADAR4Chem", + "url": "https://doi.org/10.22000/1820" + } + ], + "linkcomment": "curated by the publishing authors", + "description": "This dataset was the winner of the FAIR4Chem Award 2024. Curated by the publishing authors, it is a spectroscopic library containing Raman and ATR-FTIR spectra of weathered and biofouled polymers collected from the marine environment. Spectroscopic data derived from in situ experiments with 10 different polymers deployed across five geographical locations and immersed for varying intervals over four seasons. Metadata and individual spectra are accessible via an interactive web application and as downloadable files.", + "subdiscipline": [ + "analytical chemistry", + "polymer science", + "environmental chemistry" + ], + "tags": [ + "Raman spectroscopy", + "ATR-FTIR", + "microplastics", + "weathering", + "biofouling", + "polymers" + ] + }, { "title": "Diiminium Nucleophile Adducts Are Stable and Convenient Strong Lewis Acids", "authors": "Niklas Bormann, Jas S. Ward, Ann Kathrin Bergmann, Paula Wenz, Kari Rissanen, Yiwei Gong, Wolf-Benedikt Hatz, Alexander Burbaum, Florian F. Mulks", From 283e8d76e4b26733c12e2b0f510be714078d450a Mon Sep 17 00:00:00 2001 From: Johannes Liermann Date: Fri, 16 Jan 2026 15:51:32 +0100 Subject: [PATCH 29/52] fix: replace corrupted SVG --- .../20_ontology.mdx | 2 +- ...Graphical_Abstract_Ontologies4Chem_2021.jpg | Bin 0 -> 829505 bytes 2 files changed, 1 insertion(+), 1 deletion(-) create mode 100644 static/img/topics/Graphical_Abstract_Ontologies4Chem_2021.jpg diff --git a/docs/60_topics/63_data_description_annotation/20_ontology.mdx b/docs/60_topics/63_data_description_annotation/20_ontology.mdx index 4a0fc719..71b0c599 100644 --- a/docs/60_topics/63_data_description_annotation/20_ontology.mdx +++ b/docs/60_topics/63_data_description_annotation/20_ontology.mdx @@ -33,7 +33,7 @@ The term ontology, as used in our context, refers to a formally specified concep > -![Ontology-based RDM](/img/topics/Graphical_Abstract_Ontologies4Chem_2021.svg) +![Ontology-based RDM](/img/topics/Graphical_Abstract_Ontologies4Chem_2021.jpg) Image Attribution: Philip Strömert, Oliver Koepler, Johannes Hunold, Steffen Neumann, [CC BY-SA 4.0](https://creativecommons.org/licenses/by-sa/4.0) Research data is more than the aggregation of numbers or images in a scientific journal article, experimental section, or supplementary information. To fully reproduce the deduction of the results, we need access to the raw data and how it was generated, processed and analyzed. While humans can grasp all the semantics and knowledge expressed in articles and their experimental sections, computers can not do so without fine grained metadata annotations. As can be seen exemplarily in the graphical abstract above, ontologies, taxonomies, terminologies or controlled vocabularies can be used to semantically describe research data, producing this FAIR and machine-readable data. Quite a few ontologies already exist for the semantic description of general scientific concepts and relations, as well as for chemistry specific ones. Based on an [analysis done in Task Area 6.1](https://doi.org/10.1515/pac-2021-2007) of the NFDI4Chem project, the present article provides a commented selection of those ontologies that seem most suitable for a FAIR RDM in chemistry, as well as a very brief [glossary](/docs/ontology#glossary) of ontological technical terms. diff --git a/static/img/topics/Graphical_Abstract_Ontologies4Chem_2021.jpg b/static/img/topics/Graphical_Abstract_Ontologies4Chem_2021.jpg new file mode 100644 index 0000000000000000000000000000000000000000..5b2095588e72f7c1e72bccc5a4db59b6dbd36ae5 GIT binary patch literal 829505 zcmeFZcUV(R(=Z-H6cxl?Q6s2yNPr{+5(0!4dhacyKp>42subzH_uhN20wQAXy(3~r zP{e|u)b9k#ec#Xfyyd&z>-YWhb90@uvoo`^Gjp~iJA1PHaQXR;J39UpG6;mjNrMDI zAkan-h>st{2S9g)0q`eW2ar|)Fh79r1}^@ecmV)j^AlbLz*~O8y!zXJ!n`_r_yksD zo&eyzKjE_gEc!Qo$-l{g@~r|L0O(hNOA&y#0r@-NqQtCTk;A*m0+-;*=hS&Q&?X5G z=vS^uWVn;SW}XZVgYC&+f)%0iieO1w3Z2OCV@rV)A&QEs5G7Tp3K$Aig(6g;ihxBR 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!MJc zl7P&L*LyP@Vo2C^h*~@-iyQxRmcYr3Z(M>*mMzDVB4Q1eAZNuY7I({dbn zYB3t*!_@alvuw9)UV>C%xC>$T&oP%EMi;A$W^y(6EI|Uexqs0MwR9Q>vDP0!*7iTn z>8<02zL*iCgNvLE-Aj;;pl&?7lKU`k0|wKoW+DXP@rxpJ{S~5!sxu(6UBi9d2<^j5 z8#9=Kevc52bA1o4xzdBB;oR6`Iii0s4e@zS&vOZ4`5bi9pY7uQ9{(3V3T=u;z|SvA zRxCk^hAR*Ye%yH5AaALE?tt*5%J~Yg<4Kh#RUTP=ac#zf6%STCSn*)RGXlS?m%!sy z9Pzs&C+j?X ad_im1dXH4IOc0J~x8}x-exB>J)bk(XV}b<$ literal 0 HcmV?d00001 From 35b07872da3cc05eadcb729d78a6c2f3ea7f8308 Mon Sep 17 00:00:00 2001 From: Johannes Liermann Date: Fri, 16 Jan 2026 16:04:20 +0100 Subject: [PATCH 30/52] feat: replace with component for improved image handling --- docs/00_intro/00_intro.mdx | 10 ++++------ 1 file changed, 4 insertions(+), 6 deletions(-) diff --git a/docs/00_intro/00_intro.mdx b/docs/00_intro/00_intro.mdx index 8d73f03b..272a21f0 100644 --- a/docs/00_intro/00_intro.mdx +++ b/docs/00_intro/00_intro.mdx @@ -6,14 +6,12 @@ id: "intro" import useBaseUrl from "@docusaurus/useBaseUrl"; import FeatureButton from "@site/src/components/features/FeatureButton.js"; +import FloatImage from "@site/src/components/commons/FloatImage.js"; -Data LifeCycle The NFDI4Chem knowledge base provides information and recommendations to digitalise all key steps of chemical research to support scientists in their efforts to collect, store, process, analyse, publish, and reuse research data. This knowledge base is inspired by [RDMkit](https://rdmkit.elixir-europe.org/index.html) but has been tailored specifically towards Chemists as end-users. From 7f379226965316ab68c3b63f2e040a1e393fd0c0 Mon Sep 17 00:00:00 2001 From: Johannes Liermann Date: Fri, 16 Jan 2026 16:05:54 +0100 Subject: [PATCH 31/52] fix: remove unused import of useBaseUrl in introduction and data life cycle documents --- docs/00_intro/00_intro.mdx | 1 - 1 file changed, 1 deletion(-) diff --git a/docs/00_intro/00_intro.mdx b/docs/00_intro/00_intro.mdx index 272a21f0..e71e7892 100644 --- a/docs/00_intro/00_intro.mdx +++ b/docs/00_intro/00_intro.mdx @@ -4,7 +4,6 @@ slug: "/intro" id: "intro" --- -import useBaseUrl from "@docusaurus/useBaseUrl"; import FeatureButton from "@site/src/components/features/FeatureButton.js"; import FloatImage from "@site/src/components/commons/FloatImage.js"; From 3709e4a949c17cc4f1e8ab999bc9f0820dce710f Mon Sep 17 00:00:00 2001 From: Johannes Liermann Date: Fri, 16 Jan 2026 16:06:03 +0100 Subject: [PATCH 32/52] feat: replace with component for better image handling in data life cycle document --- docs/00_intro/20_data_life_cycle.mdx | 21 ++++++++++++--------- 1 file changed, 12 insertions(+), 9 deletions(-) diff --git a/docs/00_intro/20_data_life_cycle.mdx b/docs/00_intro/20_data_life_cycle.mdx index c5baba99..dc2d574f 100644 --- a/docs/00_intro/20_data_life_cycle.mdx +++ b/docs/00_intro/20_data_life_cycle.mdx @@ -3,13 +3,17 @@ title: "Data Life Cycle" slug: "/data_life_cycle" --- -import useBaseUrl from '@docusaurus/useBaseUrl'; +import FloatImage from "@site/src/components/commons/FloatImage.js"; # Research Data Life Cycle ## Introduction -Data LifeCycle + In scientific work, the assurance of [good research practice](https://doi.org/10.5281/zenodo.3923602) is the highest imperative. @@ -33,17 +37,16 @@ Moreover, **quality assurance** is important at this phase. Check, validate and ## Phase 4: Analysis -In the 4th phase, as the name suggests, the focus is on the **analysis and interpretation of the data**. After analysing the data, the data should be evaluated. You should also consider **sharing the data** with colleagues in a closed and secure environment like on a project or working group level. Secure environments for sharing data are often provided by universities or federal states through Sync&share solutions. Consult your local research data team about this. - -Before sharing data, you should check whether the data is subject to **copyright protection or other protective rights**. +In the 4th phase, as the name suggests, the focus is on the **analysis and interpretation of the data**. After analysing the data, the data should be evaluated. You should also consider **sharing the data** with colleagues in a closed and secure environment like on a project or working group level. Secure environments for sharing data are often provided by universities or federal states through Sync&share solutions. Consult your local research data team about this. +Before sharing data, you should check whether the data is subject to **copyright protection or other protective rights**. ## Phase 5: Disclosure/ Publication -During this exchange and the associated reflections on the data, you should think about archiving and using the data in scientific publications. If you are not aware of any **criteria for archiving** and no criteria are specified in your working group or institute, decision-making guides such as the [“5 steps to decide what data to keep”](https://www.dcc.ac.uk/guidance/how-guides/five-steps-decide-what-data-keep) outlined by the DCC can help. Based on the established criteria, it is determined which of the collected raw data should be archived and which should be deliberately deleted. +During this exchange and the associated reflections on the data, you should think about archiving and using the data in scientific publications. If you are not aware of any **criteria for archiving** and no criteria are specified in your working group or institute, decision-making guides such as the [“5 steps to decide what data to keep”](https://www.dcc.ac.uk/guidance/how-guides/five-steps-decide-what-data-keep) outlined by the DCC can help. Based on the established criteria, it is determined which of the collected raw data should be archived and which should be deliberately deleted. In addition to the criteria, the migration of the data into **suitable [formats](/docs/format_standards) and onto suitable media** is important for archiving the data. In this step, the data should again be enriched with metadata so that it can be understood in the future without further knowledge about the data. -In addition to archiving, the [publication](/docs/data_publishing) of the data plays a special role. Many research funders expect the data to be published if there are no special reasons not to do so, such as a non-disclosure agreement or the inclusion of personal data. A **chemistry-specific or chemistry-related [repository](/docs/repositories)** such as the [Chemotion Repository](https://www.chemotion-repository.net/), [NOMAD](https://nomad-lab.eu/services/repo-arch), or [MassBank](https://massbank.eu/MassBank/) is recommended for the publication of data. An overview of repositories can be found, for example, at [re3data.org](https://www.re3data.org/) or [fairsharing.org](https://fairsharing.org/). re3data.org allows you to filter repositories according to certain criteria such as the assignment of a persistent identifier or access. +In addition to archiving, the [publication](/docs/data_publishing) of the data plays a special role. Many research funders expect the data to be published if there are no special reasons not to do so, such as a non-disclosure agreement or the inclusion of personal data. A **chemistry-specific or chemistry-related [repository](/docs/repositories)** such as the [Chemotion Repository](https://www.chemotion-repository.net/), [NOMAD](https://nomad-lab.eu/services/repo-arch), or [MassBank](https://massbank.eu/MassBank/) is recommended for the publication of data. An overview of repositories can be found, for example, at [re3data.org](https://www.re3data.org/) or [fairsharing.org](https://fairsharing.org/). re3data.org allows you to filter repositories according to certain criteria such as the assignment of a persistent identifier or access. Data publishing often takes place at certain milestones, for example, in combination with a text publication or at the end of a project. The **final version of the data management plan** is also required at the end of a project. ## Phase 6: Re-use @@ -52,7 +55,7 @@ In the re-use phase, you or others conduct further research on how the data can In order to return these data to the cycle, it is important that these data are described in detail with metadata, that proper documentation has been carried out in the form of a DMP, and that the data are citable. -What is the potential of your data? +What is the potential of your data? ## Sources and further information @@ -61,4 +64,4 @@ What is the potential of your data? - [Review of data management lifecycle models](https://researchportal.bath.ac.uk/en/publications/review-of-data-management-lifecycle-models) - [DCC: 5 steps to decide what data to keep](https://www.dcc.ac.uk/guidance/how-guides/) - German: [Überblick zum Management von Forschungsdaten (FDM I) = Research Data Management - An Overview](https://doi.org/10.18154/RWTH-2019-06489) -- German: [Forschungsdaten.info: Informieren und Planen](https://www.forschungsdaten.info/themen/informieren-und-planen/datenlebenszyklus/ ) +- German: [Forschungsdaten.info: Informieren und Planen](https://www.forschungsdaten.info/themen/informieren-und-planen/datenlebenszyklus/) From 8089a2bf6d025769451d91f0d12fba7c010267fb Mon Sep 17 00:00:00 2001 From: Johannes Liermann Date: Fri, 16 Jan 2026 16:09:26 +0100 Subject: [PATCH 33/52] feat: replace with component for improved image handling in role documents --- docs/20_role/10_research_group_leader.mdx | 28 ++++++-------- docs/20_role/20_research_group_member.mdx | 33 ++++++++-------- docs/20_role/50_core_facility_manager.mdx | 47 +++++++++++------------ 3 files changed, 50 insertions(+), 58 deletions(-) diff --git a/docs/20_role/10_research_group_leader.mdx b/docs/20_role/10_research_group_leader.mdx index 114308c4..6402684d 100644 --- a/docs/20_role/10_research_group_leader.mdx +++ b/docs/20_role/10_research_group_leader.mdx @@ -3,7 +3,7 @@ title: "Research Group Leader" slug: "/research_group_leader" --- -import useBaseUrl from "@docusaurus/useBaseUrl"; +import FloatImage from "@site/src/components/commons/FloatImage.js"; :::info Applies to: This article applies to research group leaders, who plan to organise the RDM of their group. @@ -11,14 +11,10 @@ This article applies to research group leaders, who plan to organise the RDM of ## Motivation -Data LifeCycle As research group leader, you are responsible for the [research data organisation](/docs/data_organisation) of your group. Many research institutions and also most funding institutions require or give internal RDM guidelines (e.g. [DFG checklist](https://www.dfg.de/download/pdf/foerderung/grundlagen_dfg_foerderung/forschungsdaten/forschungsdaten_checkliste_de.pdf), BMBF, EU guidelines) and recommend the set-up of [data management plans](/docs/dmp) in order to ensure that the data are archived in a [FAIR](/docs/fair) (**F**indable, **A**ccessible, **I**nteroperable, **R**e-usable) manner. Many funding institutions encourage or even enforce the [publication](/docs/data_publishing) of FAIR data. @@ -42,13 +38,13 @@ Of all chemists, 60 % work synthetically. There are many advantages of using t :::tip Advantages of Chemotion -- Free and transparent [open source software](https://github.com/ComPlat/chemotion_ELN) -- Capturing data directly from the experiment planning phase -- Experimental reports for publications/theses automatically generated by the software -- Improving collaboration and data exchange within the group -- Seamless export of [FAIR](/docs/fair) and citable records to the [Chemotion Repository](https://www.chemotion-repository.net/welcome). -- Integration of [SciFinder](https://www.cas.org/solutions/cas-scifinder-discovery-platform/cas-scifinder) search -- Many spectra can be directly analysed in the Chemotion environment using [ChemSpectra](https://eln.chemotion.net/chemspectra-editor) (including a plausibility check for NMR spectra) +- Free and transparent [open source software](https://github.com/ComPlat/chemotion_ELN) +- Capturing data directly from the experiment planning phase +- Experimental reports for publications/theses automatically generated by the software +- Improving collaboration and data exchange within the group +- Seamless export of [FAIR](/docs/fair) and citable records to the [Chemotion Repository](https://www.chemotion-repository.net/welcome). +- Integration of [SciFinder](https://www.cas.org/solutions/cas-scifinder-discovery-platform/cas-scifinder) search +- Many spectra can be directly analysed in the Chemotion environment using [ChemSpectra](https://eln.chemotion.net/chemspectra-editor) (including a plausibility check for NMR spectra) **When running your own Chemotion instance, you remain in control of your own data** diff --git a/docs/20_role/20_research_group_member.mdx b/docs/20_role/20_research_group_member.mdx index 46d77b4e..ca1c8b6d 100644 --- a/docs/20_role/20_research_group_member.mdx +++ b/docs/20_role/20_research_group_member.mdx @@ -5,7 +5,7 @@ slug: "/research_group_member" # Research Group Member -import useBaseUrl from "@docusaurus/useBaseUrl"; +import FloatImage from "@site/src/components/commons/FloatImage.js"; :::info Applies to: This article applies to research group members (PhD students, Postdocs and other scientists), who are generating scientific data. @@ -17,13 +17,10 @@ As a research group member, you are the one who is doing the actual research. Th ## Data handling -Data LifeCycle In recent years, many new digital tools have been developed to support researchers with their RDM needs. The technical possibilities are briefly explained below. For more details, please refer to the linked related chapters. If you want to learn more about domain-specific data production methods, have a look at the [domain-specific profiles](/docs/role_guide). @@ -36,16 +33,16 @@ The use of an ELN for data handling has clear advantages (see [above](#data-hand :::tip Advantages of Chemotion -- [Data life cycle](/docs/data_life_cycle) fully covered—from experiment planning to publication -- Drawing chemical structures—automatic calculation of quantities and yields -- Many spectra can be directly analysed in the Chemotion environment using ChemSpectra -- Experimental information for the experimental section of theses or publications can be generated and exported by the software—no manual peak listing required -- A plausibility check is available for NMR spectra -- SciFinder search is directly integrated -- Building an internal database—advancing collaboration and data exchange in the group. -- Seamless export from ELN to repository as a FAIR data deposit with a [persistent identifier (DOI)](/docs/pid) for each molecule -- User management—access rights, sharing, and syncing. -- Academic version is free of charge +- [Data life cycle](/docs/data_life_cycle) fully covered—from experiment planning to publication +- Drawing chemical structures—automatic calculation of quantities and yields +- Many spectra can be directly analysed in the Chemotion environment using ChemSpectra +- Experimental information for the experimental section of theses or publications can be generated and exported by the software—no manual peak listing required +- A plausibility check is available for NMR spectra +- SciFinder search is directly integrated +- Building an internal database—advancing collaboration and data exchange in the group. +- Seamless export from ELN to repository as a FAIR data deposit with a [persistent identifier (DOI)](/docs/pid) for each molecule +- User management—access rights, sharing, and syncing. +- Academic version is free of charge **When running your own Chemotion instance, you keep control of your data.** diff --git a/docs/20_role/50_core_facility_manager.mdx b/docs/20_role/50_core_facility_manager.mdx index bbfe2c6f..ad9cc659 100644 --- a/docs/20_role/50_core_facility_manager.mdx +++ b/docs/20_role/50_core_facility_manager.mdx @@ -3,7 +3,7 @@ title: "Core facility manager" slug: "/core_facility_manager" --- -import useBaseUrl from "@docusaurus/useBaseUrl"; +import FloatImage from "@site/src/components/commons/FloatImage.js"; :::info Applies to: This article applies to core facility managers and heads of analytical service units. @@ -11,11 +11,10 @@ This article applies to core facility managers and heads of analytical service u ## Motivation -Data LifeCycle In the chemistry data lifecycle, core facilities play an important role as major producers of chemical data. For modern analytical techniques such as mass spectrometry or NMR spectroscopy, data are usually recorded digitally and the challenges lie less in digitalisation but management issues. @@ -46,24 +45,24 @@ In addition, [backup strategies](/docs/data_storage/) for all instrument worksta While most of the scientific work still lies ahead, there are already valuable metadata to be harvested and digested at the early stage of sample submission. These can include, among many others: -- Date -- Creator (person, group) -- Project -- Sample identifier -- Molecular structure(s), and derived properties: - - Molecular formula - - Molecular weight - - Elemental composition - - Physicochemical properties -- Solvent or solubility -- Purity -- Experiment information of interest, such as: - - Retation time - - Polarity - - Ionisation method - - NMR nuclei and experiments - - Chiroptical data -- Biological properties +- Date +- Creator (person, group) +- Project +- Sample identifier +- Molecular structure(s), and derived properties: + - Molecular formula + - Molecular weight + - Elemental composition + - Physicochemical properties +- Solvent or solubility +- Purity +- Experiment information of interest, such as: + - Retation time + - Polarity + - Ionisation method + - NMR nuclei and experiments + - Chiroptical data +- Biological properties The challenge of digesting those metadata according to [FAIR guiding principles](/docs/fair/) can be a challenge for core facilities and essentially come down to two possible strategies: From b55c43cfee5fd60d2b4363d1cbb7ecc5cbcdd26c Mon Sep 17 00:00:00 2001 From: Johannes Liermann Date: Fri, 16 Jan 2026 16:09:43 +0100 Subject: [PATCH 34/52] fix: alt text --- docs/40_smartlab/10_eln.mdx | 139 ++++++++++++++++++------------------ 1 file changed, 71 insertions(+), 68 deletions(-) diff --git a/docs/40_smartlab/10_eln.mdx b/docs/40_smartlab/10_eln.mdx index f6a46cb7..29768148 100644 --- a/docs/40_smartlab/10_eln.mdx +++ b/docs/40_smartlab/10_eln.mdx @@ -18,38 +18,38 @@ Bringing advances in information technology to our labs (smartlab) does not nece One of the most important things that distinguishes an ELN from a blank piece of paper is the ability to document [metadata](/docs/metadata) in a structured and ideally human- and machine-readable way. For more information on the differences between simple systems, ELNs and Laboratory Information Management Systems (LIMS), see the following overview. - -

Simple system

-
    -
  • Enter text
  • -
  • Add notes
  • -
  • Add files as attachments
  • -
  • Sharing
  • -
  • Searching
  • -
- e.g., Evernote GoogleDrive, Dropbox, MS Sharepoint - - -

Electronic Lab Notebook (ELN)

-
    -
  • Structured metadata in human and machine-readable formats
  • -
  • Discipline-specific functions / editors
  • -
  • Rights management
  • -
  • Audit trail
  • -
  • API
  • -
- e.g., Labfolder, RSpace, eLabFTW, Labguru -
- -

Laboratory Information Management System

-
    -
  • Sample management
  • -
  • Instrument integration
  • -
  • Electronic signatures
  • -
  • Reporting or statistics modules
  • -
- e.g., Benchling, Starlims, Limesophy -
+ +

Simple system

+
    +
  • Enter text
  • +
  • Add notes
  • +
  • Add files as attachments
  • +
  • Sharing
  • +
  • Searching
  • +
+ e.g., Evernote GoogleDrive, Dropbox, MS Sharepoint +
+ +

Electronic Lab Notebook (ELN)

+
    +
  • Structured metadata in human and machine-readable formats
  • +
  • Discipline-specific functions / editors
  • +
  • Rights management
  • +
  • Audit trail
  • +
  • API
  • +
+ e.g., Labfolder, RSpace, eLabFTW, Labguru +
+ +

Laboratory Information Management System

+
    +
  • Sample management
  • +
  • Instrument integration
  • +
  • Electronic signatures
  • +
  • Reporting or statistics modules
  • +
+ e.g., Benchling, Starlims, Limesophy +
## Advantages of an ELN @@ -57,42 +57,45 @@ One of the most important things that distinguishes an ELN from a blank piece of ELNs help to link experimental descriptions directly to the collected data so that all information can be found in one place. Furthermore, data loss is avoided by secure data storage and backups. Storing all the data in one central place helps also with knowledge management because the data is easily findable and accessible, even for new members in a research project. The biggest advantage of an ELN is that [metadata](/docs/metadata) is stored in a structured and [standardised](/docs/format_standards) way. This also helps with publishing research results and transferring research data to a repository. - -

Avoid Data Loss

-
    -
  • Linking experimental descriptions to collected data (analogue and digital)
  • -
  • Secure data storage, backups
  • -
-
- -

Knowledge Management

-
    -
  • Data is findable
  • -
  • Data is accessible
  • -
  • Data is available, even after change of personnel
  • -
-
-
- Data LifeCycle -
- -

Standardised Documentation

-
    -
  • Structured and standardised collection of metadata
  • -
  • Generation of interoperable (meta)data
  • -
-
- -

Publication

-
    -
  • Data provision for publication of research results
  • -
  • Simple transfer of data to repositories
  • -
-
+ +

Avoid Data Loss

+
    +
  • + Linking experimental descriptions to collected data (analogue and + digital) +
  • +
  • Secure data storage, backups
  • +
+
+ +

Knowledge Management

+
    +
  • Data is findable
  • +
  • Data is accessible
  • +
  • Data is available, even after change of personnel
  • +
+
+
+ FAIR_data_principles +
+ +

Standardised Documentation

+
    +
  • Structured and standardised collection of metadata
  • +
  • Generation of interoperable (meta)data
  • +
+
+ +

Publication

+
    +
  • Data provision for publication of research results
  • +
  • Simple transfer of data to repositories
  • +
+
FAIR Image Attribution: SangyaPundir, [CC BY-SA 4.0](https://creativecommons.org/licenses/by-sa/4.0). From 35f93b0ca37173b78458acbd62c4b64b90647526 Mon Sep 17 00:00:00 2001 From: Johannes Liermann Date: Fri, 16 Jan 2026 16:14:24 +0100 Subject: [PATCH 35/52] feat: replace tags with component for improved image handling in data documentation --- docs/30_data/40_data_documentation.mdx | 39 ++++++++++++++++---------- 1 file changed, 24 insertions(+), 15 deletions(-) diff --git a/docs/30_data/40_data_documentation.mdx b/docs/30_data/40_data_documentation.mdx index be30cbff..389d745d 100644 --- a/docs/30_data/40_data_documentation.mdx +++ b/docs/30_data/40_data_documentation.mdx @@ -6,9 +6,10 @@ nfdi4chem-tags: [data_organisation, data_storage, repositories] slug: "/data_documentation" --- -import useBaseUrl from '@docusaurus/useBaseUrl'; +import FloatImage from "@site/src/components/commons/FloatImage.js"; :::note summary quote: + > Simply making your data „open“ does not make your data usable. Usability is the result of other people being able to make sense of your data: the quality of your filenames, your folder structure and your documentation greatly contribute to the level of reusability of your data. It is neither difficult nor time-consuming to maintain your data in a way that invites other researchers to investigate and explore. _Andreas von der Dunk, Technische Universität Dresden, Service Center Research Data_ @@ -16,31 +17,35 @@ _Andreas von der Dunk, Technische Universität Dresden, Service Center Research ## General basics -data for future generations + -A clean and comprehensible organisation of data and documents are an important part of good research practice and an important step to realise research data management according to the [FAIR data principles](/docs/fair). +A clean and comprehensible organisation of data and documents are an important part of good research practice and an important step to realise research data management according to the [FAIR data principles](/docs/fair). An essential task is to plan the organisation and storage of data, [metadata](/docs/metadata), and documents in advance and to document the relevant measures. Central requirements are the definition of [formal responsibilities, organisational conventions](#formal-responsibilities-and-organisational-conventions) and [technical implementations](#technical-implementations) to organise the data and meta information produced. The information collected for this purpose is recorded in the [Data Management Plan](/docs/dmp). Note that a good data organisation also estimates the costs (see [costing tool and checklist](https://ukdataservice.ac.uk/learning-hub/research-data-management/plan-to-share/costing/) for example) in the early application phase. - ### Formal responsibilities and organisational conventions To make a long story short: It's mainly about describing who will and how to work with documents. First steps could be about: + - Documenting the responsibilities of primary researchers and project staff. - Creating user roles: Define detailed rights for users / groups / roles to access data and sensitive information. - Describing processes of quality assurance including protected storage, sharing, and accessibility in the short term and on the long run. - Data processing: How, where, how fast. Describe input and output data. Decide how you will name and structure files and folders. The result should be descriptive documents that unambiguously define for files which are used in the course of the daily work routines: + - on which status (for example original file, temporary work file; Draft, intermediate version, final version), -- where (workstation PC, central file server, database), +- where (workstation PC, central file server, database), - for how long (temporarily, project duration, long-term availability), - and in which format they are saved. -small data handout - +![small data handout](/img/data/en_data_handout.png) ### Technical implementations @@ -48,18 +53,22 @@ Get an overview of the occurring data and document flows. A short description, e Data security affects all technical and organisational issues to protect the data from alteration, loss, and destruction. In this context, storage methods, backup procedures, necessary physical resources as well as automated and administrative routines must be planned and put in place. Ask local contacts or external experts about already established technologies for [Data Storage and Archiving](/docs/data_storage) as well as suitable [Repositories](/docs/repositories/). - ## Synopsis -small data handout + Good data documentation does not happen over night - take small steps first. The documentation of research data is primarily an organisational problem that is accompanied and supported by technological measures: + - Record of status quo: - - Which organisational processes have been used so far and which technologies support them? - - What are the regulatory boundaries and technical limits? - - Which personal roles are involved? - - Which devices or file formats are or have been used? - - Are there any special features? + - Which organisational processes have been used so far and which technologies support them? + - What are the regulatory boundaries and technical limits? + - Which personal roles are involved? + - Which devices or file formats are or have been used? + - Are there any special features? - Awareness: Who produces (meta)data, and who continues to use data and how? - Define internal rules and processes: What are the targets of RDM, and how can it be achieved? - Apply and evaluate rules, iteratively: Learn, set, follow, repeat. Keep it simple and smart (KISS). @@ -69,8 +78,8 @@ Good data documentation does not happen over night - take small steps first. The - Make rules and decisions accessible to everyone at an early stage, for example in the form of a short handout. - Check the concept regularly and update it if necessary. - ## Sources and further information + - https://rdmkit.elixir-europe.org/metadata_management.html - https://www.data.cam.ac.uk/data-management-guide/organising-your-data - https://rfii.de/en/topics/ From 4c01c4bfdc3e91537f8f6311dc97ab3e30330edc Mon Sep 17 00:00:00 2001 From: Johannes Liermann Date: Fri, 16 Jan 2026 16:16:30 +0100 Subject: [PATCH 36/52] feat: replace tag with Markdown syntax for improved image handling in data publishing document --- .../00_data_publishing.mdx | 22 ++++++------------- 1 file changed, 7 insertions(+), 15 deletions(-) diff --git a/docs/50_data_publication/00_data_publishing.mdx b/docs/50_data_publication/00_data_publishing.mdx index 36852eed..c614edee 100644 --- a/docs/50_data_publication/00_data_publishing.mdx +++ b/docs/50_data_publication/00_data_publishing.mdx @@ -4,8 +4,6 @@ slug: "/data_publishing" id: "data_publishing" --- -import useBaseUrl from "@docusaurus/useBaseUrl"; - # Data Publishing :::info Applies to: @@ -24,13 +22,7 @@ To publish data is essential to ensure that findings are transparent and reprodu There are direct benefits for researchers who publish their data. Data publications increase your career recognition, enable new collaborations, and provide a citation advantage compared to articles without an associated and linked dataset in a research data repository. -Data Publication Brian Hole CC BY 4.0 - +![Data Publication Brian Hole CC BY 4.0](/img/data_pub/data_publication_brian_hole_CC_BY_40.png) (Source: Brian Hole, [CC BY 4.0](https://creativecommons.org/licenses/by/4.0/), [Slideshare](https://www.slideshare.net/brianhole/the-journal-of-open-archaeology-data-and-prime-incentivising-open-data-archiving)) Additionally, the research community benefits here as, for example, new research is made possible and efficiency in research increases. Also the public sector will profit by enhanced public trust in science, as data publishing allows for the validation of research results. Nonetheless, the publication of data is also of economic benefit if the results can be reused by the private sector. @@ -39,8 +31,8 @@ Additionally, the research community benefits here as, for example, new research There are two main ways to publish research data: -- publish data in a [research data repository](/docs/repositories/) -- publish a separate [data article](/docs/data_articles/) with the corresponding dataset published in a [research data repository](/docs/repositories/) +- publish data in a [research data repository](/docs/repositories/) +- publish a separate [data article](/docs/data_articles/) with the corresponding dataset published in a [research data repository](/docs/repositories/) :::info Info: Field-specific repositories should be the first choice as these repositories enhance the FAIRness of data on behalf of the submitters. To retain the same level of FAIRness, data publishing in generic repositories requires manual FAIRification. @@ -58,10 +50,10 @@ Still confused about how to publish chemistry data? We do provide a consulting a ## Sources and further information -- [The citation advantage of linking publications to research data](https://doi.org/10.1371/journal.pone.0230416) -- [NSF Public Access Plan 2.0](https://nsf-gov-resources.nsf.gov/2023-06/NSF23104.pdf) -- [DFG Code of Conduct, Guideline 13: Providing public access to research results](https://wissenschaftliche-integritaet.de/en/code-of-conduct/providing-public-access-to-research-results/) -- [How does Open Science practice differ between research disciplines?](https://theplosblog.plos.org/2023/07/open-science-by-discipline/) +- [The citation advantage of linking publications to research data](https://doi.org/10.1371/journal.pone.0230416) +- [NSF Public Access Plan 2.0](https://nsf-gov-resources.nsf.gov/2023-06/NSF23104.pdf) +- [DFG Code of Conduct, Guideline 13: Providing public access to research results](https://wissenschaftliche-integritaet.de/en/code-of-conduct/providing-public-access-to-research-results/) +- [How does Open Science practice differ between research disciplines?](https://theplosblog.plos.org/2023/07/open-science-by-discipline/) --- From 87d72a8a5e247cd5be0aaa8e975cb3e45979dc86 Mon Sep 17 00:00:00 2001 From: Johannes Liermann Date: Fri, 16 Jan 2026 16:18:06 +0100 Subject: [PATCH 37/52] feat: replace tags with Markdown syntax for improved image handling in best practices document --- docs/50_data_publication/25_best_practice.mdx | 30 ++++++++----------- 1 file changed, 12 insertions(+), 18 deletions(-) diff --git a/docs/50_data_publication/25_best_practice.mdx b/docs/50_data_publication/25_best_practice.mdx index 76c6317e..4dbab2c4 100644 --- a/docs/50_data_publication/25_best_practice.mdx +++ b/docs/50_data_publication/25_best_practice.mdx @@ -27,8 +27,8 @@ Are you asking yourself right now, "That's it?" Yes, that's it! As mentioned abo For a better understanding of data publishing in field-specific repositories and how this data could be linked to related journal publications, the following examples including their data can be accessed via the following Lead by Example pages: -- in Chemotion Repository: [Modular Synthesis of New Pyrroloquinoline Quinone Derivatives](/docs/datasets/?doi=10.1055/s-0041-1738426). -- in Chemotion Repository and CSD/CCDC: [Modular Synthesis of trans‐A2B2‐Porphyrins with Terminal Esters: Systematically Extending the Scope of Linear Linkers for Porphyrin‐Based MOFs](/docs/datasets/?doi=10.1002/chem.202003885). +- in Chemotion Repository: [Modular Synthesis of New Pyrroloquinoline Quinone Derivatives](/docs/datasets/?doi=10.1055/s-0041-1738426). +- in Chemotion Repository and CSD/CCDC: [Modular Synthesis of trans‐A2B2‐Porphyrins with Terminal Esters: Systematically Extending the Scope of Linear Linkers for Porphyrin‐Based MOFs](/docs/datasets/?doi=10.1002/chem.202003885). ## Best practices for generic repositories @@ -36,22 +36,16 @@ While field-specific repositories provide significant support for the [FAIRifica To start, all data to be published should be collected and ordered in a logical folder structure, e.g. a folder for NMR and another folder for MS data (figure 1). Nested folder structures should be avoided and aspects of [data organisation](/docs/data_organisation), such as file naming, should be taken into account. Researchers should aim for a data package which is as self-explanatory as the supplemental PDFs, they have previously published along scientific articles. - - +![Example folder structure and content of the Lead by Example dataset of Linderazuelene](/img/data_pub/best_practice_generic_folders_content.png) **Figure 1:** Example folder structure and content of the [Lead by Example](/docs/lbe_intro) dataset of [Linderazuelene](/docs/datasets/?doi=10.1002/ciuz.201900868). For further aspects to consider, we provide a non-exhaustive list of generic best practices on what a chemistry dataset should contain and how the chemical data should be represented and described. Please note, that [domain-specific](/docs/domain_guide) aspects also need to be considered. -- **Data should be published in open formats along the original raw data in proprietary formats.**
[Open formats](/docs/format_standards) for analytical data should be the main choice. However, many analytical instruments provide data in proprietary formats. Not all data in these formats is necessarily also included in the selected open format it was converted to, depending on the specification of the format applied. Hence, the original raw data (in proprietary formats) should also be published, although this data may have limited interoperability. Publishing original raw data is a measure of scientific integrity and allows for unbiased reprocessing and reuse of data. If no open format exists, export as text file, i.e. without any format specification, should be considered. -- **Data should be linked to chemical structures and reactions.**
As analytical data are usually named following lab journal entries, the dataset must include a description of which data correspond to which sample, molecule, or experiment. This should be included in the format used for analytical data. Another solution on that is to provide a [supplementary table](/docs/machine-readable_chemical_structures/#provide-machine-readable-data-as-supplementary-table) (figure 1) within the data package, which should include InChI structure identifiers and SMILES structure codes and additional information such as RInChI reaction identifiers. Second-tier, chemical structures might also be added and represented as [CT files](/docs/ct_files) such as mol or SDfiles (figure 1). [RXNfiles](/docs/ct_files) may be used to describe chemical reactions in a machine readable way. -- **Datasets should include scripts and workflows and information on software used.**
Workflows, i.e. scripts used for data processing, and input parameters for semi-automatic scripts, should be included. The metadata of the whole dataset should describe the language and version of scripts used as well as other software applied. Best practice is not only to include the code but to add notebooks such as R Notebooks or Jupyther notebooks. -- **Data should be described with metadata and minimum information standards should be followed.**
[Domain-independent](/docs/metadata/#domain-independent-metadata) metadata, via the repository's metadata editor, should be provided. Additionally, [domain-specific](/docs/metadata/#domain-specific-metadata) metadata should be published via the metadata editor, if supported by the repository of choice, or within the analytical data or an additional README file. [Minimum information requirements](/docs/metadata/#minimum-information-standards-mi) as set by the chemistry community and followed in manuscripts and previously also in supplementary PDFs should be included. -- **The provenance information of data should be included.**
Part of that [provenance information](/docs/provenance) is part of the dataset's metadata and should be added via the metadata editor of the repository. All information which previously would have typically been included in the supplemental PDF section on general information and protocols, e.g. information on methods and instruments used, are provenance information and should be added to a README file, as long as no domain-specific metadata schema is available. This README could be a text file, or written in Markdown, while also a human-readable rendered representation as HTML could be provided. +- **Data should be published in open formats along the original raw data in proprietary formats.**
[Open formats](/docs/format_standards) for analytical data should be the main choice. However, many analytical instruments provide data in proprietary formats. Not all data in these formats is necessarily also included in the selected open format it was converted to, depending on the specification of the format applied. Hence, the original raw data (in proprietary formats) should also be published, although this data may have limited interoperability. Publishing original raw data is a measure of scientific integrity and allows for unbiased reprocessing and reuse of data. If no open format exists, export as text file, i.e. without any format specification, should be considered. +- **Data should be linked to chemical structures and reactions.**
As analytical data are usually named following lab journal entries, the dataset must include a description of which data correspond to which sample, molecule, or experiment. This should be included in the format used for analytical data. Another solution on that is to provide a [supplementary table](/docs/machine-readable_chemical_structures/#provide-machine-readable-data-as-supplementary-table) (figure 1) within the data package, which should include InChI structure identifiers and SMILES structure codes and additional information such as RInChI reaction identifiers. Second-tier, chemical structures might also be added and represented as [CT files](/docs/ct_files) such as mol or SDfiles (figure 1). [RXNfiles](/docs/ct_files) may be used to describe chemical reactions in a machine readable way. +- **Datasets should include scripts and workflows and information on software used.**
Workflows, i.e. scripts used for data processing, and input parameters for semi-automatic scripts, should be included. The metadata of the whole dataset should describe the language and version of scripts used as well as other software applied. Best practice is not only to include the code but to add notebooks such as R Notebooks or Jupyther notebooks. +- **Data should be described with metadata and minimum information standards should be followed.**
[Domain-independent](/docs/metadata/#domain-independent-metadata) metadata, via the repository's metadata editor, should be provided. Additionally, [domain-specific](/docs/metadata/#domain-specific-metadata) metadata should be published via the metadata editor, if supported by the repository of choice, or within the analytical data or an additional README file. [Minimum information requirements](/docs/metadata/#minimum-information-standards-mi) as set by the chemistry community and followed in manuscripts and previously also in supplementary PDFs should be included. +- **The provenance information of data should be included.**
Part of that [provenance information](/docs/provenance) is part of the dataset's metadata and should be added via the metadata editor of the repository. All information which previously would have typically been included in the supplemental PDF section on general information and protocols, e.g. information on methods and instruments used, are provenance information and should be added to a README file, as long as no domain-specific metadata schema is available. This README could be a text file, or written in Markdown, while also a human-readable rendered representation as HTML could be provided. :::danger Notice: Does that sound like a lot of manual work? Avoid extra work by using a [smart lab](/docs/smartlab) digital environments for collecting, processing, analysing, and publishing research data, such as [Chemotion ELN](/docs/chemotion) in combination with [Chemotion Repository](/docs/chemotion_repository)! Plus, you may omit the preparation of supplementary PDFs and use the saved work time to prepare your dataset for publication! @@ -61,10 +55,10 @@ Does that sound like a lot of manual work? Avoid extra work by using a [smart la For a better understanding of data publishing in generic repositories and how this data could be linked to related journal publications, the following examples, including their data, can be accessed via the following Lead by Example pages: -- in RADAR4Chem: [Linderazulen aus einer invasiven Pflanze - Delphi und sein violettes Wunder](/docs/datasets/?doi=10.1002/ciuz.201900868). -- in Zenodo: [A dataset of 255,000 randomly selected and manually classified extracted ion chromatograms for evaluation of peak detection methods](/docs/datasets/?doi=10.3390/metabo10040162). -- in RADAR: [Synthesis and biological evaluation of highly potent fungicidal deoxy-hygrophorones](/docs/datasets/?doi=10.1002/ejoc.202100729). -- in DaRus: [Predictive design of ordered mesoporous silica with well-defined, ultra-large mesopores](/docs/datasets/?doi=10.1039/D2ME00107A). +- in RADAR4Chem: [Linderazulen aus einer invasiven Pflanze - Delphi und sein violettes Wunder](/docs/datasets/?doi=10.1002/ciuz.201900868). +- in Zenodo: [A dataset of 255,000 randomly selected and manually classified extracted ion chromatograms for evaluation of peak detection methods](/docs/datasets/?doi=10.3390/metabo10040162). +- in RADAR: [Synthesis and biological evaluation of highly potent fungicidal deoxy-hygrophorones](/docs/datasets/?doi=10.1002/ejoc.202100729). +- in DaRus: [Predictive design of ordered mesoporous silica with well-defined, ultra-large mesopores](/docs/datasets/?doi=10.1039/D2ME00107A). --- From b6d3ceda0a172da3b477d4da6cb4e97e1d18ecc9 Mon Sep 17 00:00:00 2001 From: Johannes Liermann Date: Fri, 16 Jan 2026 16:23:54 +0100 Subject: [PATCH 38/52] fix: update padding to margin in features styles for better layout --- src/css/Features.module.css | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/css/Features.module.css b/src/css/Features.module.css index 98a466db..74709836 100644 --- a/src/css/Features.module.css +++ b/src/css/Features.module.css @@ -4,7 +4,7 @@ display: flex; flex-wrap: wrap; justify-content: center; - padding: 2px; + margin: 1em; width: 100%; } From 13b45f79d3605217fcea5ace4e98a6e0baa32a74 Mon Sep 17 00:00:00 2001 From: Johannes Liermann Date: Fri, 16 Jan 2026 16:30:43 +0100 Subject: [PATCH 39/52] feat: replace tags with component for improved image handling in PID documentation --- docs/60_topics/61_identifiers/10_pid.mdx | 78 +++++++++++------------- 1 file changed, 34 insertions(+), 44 deletions(-) diff --git a/docs/60_topics/61_identifiers/10_pid.mdx b/docs/60_topics/61_identifiers/10_pid.mdx index f103ac1d..ff3ef73e 100644 --- a/docs/60_topics/61_identifiers/10_pid.mdx +++ b/docs/60_topics/61_identifiers/10_pid.mdx @@ -4,6 +4,8 @@ slug: "/pid" --- import useBaseUrl from "@docusaurus/useBaseUrl"; +import FloatImage from "@site/src/components/commons/FloatImage.js"; +import ButtonContainer from "@site/src/components/features/ButtonContainer.js"; # Persistent Identifiers (PIDs) @@ -15,13 +17,11 @@ The main benefits of PIDs for chemistry researchers are increased findability, v ## DOIs -DOI logo Digital Object Identifiers are PIDs for objects such as publications and datasets, but also physical objects. DOIs are resolved based on the [Handle System](https://www.handle.net/)to lead to the corresponding landing page and are assigned by members of the [International DOI Foundation](https://datascience.codata.org/articles/abstract/353/). Most well-recognised [DOI registration agencies](https://www.doi.org/the-community/existing-registration-agencies/) include [CrossRef](https://www.crossref.org/) for publications and [DataCite](https://datacite.org/) focusing on [datasets](https://doi.org/10.1109/COINFO.2009.66). @@ -30,24 +30,21 @@ A DOI consists of a character string divided into two parts by a slash. The pref DOIs are most frequently displayed as an URL such as `https://doi.org/10.1000/182` and include a resolver as HTTP proxy server to redirect to the linked object. DOIs are standardised by the [International Organisation for Standardisation](https://www.iso.org/) (ISO) in [ISO 26324](https://www.iso.org/standard/43506.html). -
- + - DataCite logo -
-

+ :::danger Notice: Most importantly, domain-independent [metadata](/docs/metadata) also including [provenance information](/docs/provenance) is attached to the DOI. This metadata follows the metadata schemes provided by registration agencies such as the [CrossRef Metadata Schema](https://www.crossref.org/documentation/schema-library/) and the [DataCite Metadata Schema](https://schema.datacite.org/). @@ -57,13 +54,11 @@ Registrants are [liable](https://support.datacite.org/docs/doi-registration-poli ## ORCID iDs -ORCiD logo [ORCID iDs](https://orchid.org/) are open and non-proprietary PIDs for authors also described as unique author identifiers and can be retrieved and used by any author free of charge. They are provided by the non-profit organization ORCID Inc., formerly called Open Research and Contributors ID organisation, and sustained by fees of member organisations, providing extended application program interfaces (API) for their members to integrate ORCID services. @@ -76,13 +71,11 @@ In addition to ORCID iDs as non-proprietary PIDs for authors, there are also pro ## Resarch Organisation Registry -ROR logo CC BY 4.0 The Research Organisation Registry ([ROR](https://ror.org/)) provides persistent identifiers for research organisations, while names might not be unique, may change and organisations might be merged, split, shut down or re-emerge. ROR enables to connect research organisations to research outputs and their researchers by identifying their affiliations. @@ -93,13 +86,12 @@ ROR does support parent-child hierarchies as well as lateral relationships betwe ## ePICs -ePIC Header logo The Persistent Identifier for eResearch ([ePICs](https://www.pidconsortium.net/)) are based on the [Handle.Net Registry (HNR)](https://www.handle.net/) and are intended to be used for unpublished digital research objects. To this end, ePICs can be assigned at early stages of research to locate research data and may be used by various research data management or archiving systems. Upon publication of a dataset, the full research data can be linked via the ePIC, for example, in cases that include proprietary or sensitive information. @@ -108,13 +100,11 @@ This type of PID will commonly lead to a landing page, the content of which is m ## ARK -ARK logo The Archival Research Key ([ARK](https://arks.org/about/ark-overview/)) are open identifiers hich are assigned to physical and digital information objects, mostly in the cultural studies. From f8f1f1260d953f1f0b2360724a3cf59ba743d3c5 Mon Sep 17 00:00:00 2001 From: Johannes Liermann Date: Fri, 16 Jan 2026 16:43:55 +0100 Subject: [PATCH 40/52] refactor: BulletBox Container class for more robust styling --- src/components/{ => commons}/BulletBox.js | 3 ++- src/css/BulletBox.module.css | 7 +++++++ 2 files changed, 9 insertions(+), 1 deletion(-) rename src/components/{ => commons}/BulletBox.js (77%) create mode 100644 src/css/BulletBox.module.css diff --git a/src/components/BulletBox.js b/src/components/commons/BulletBox.js similarity index 77% rename from src/components/BulletBox.js rename to src/components/commons/BulletBox.js index e4531556..196a9128 100644 --- a/src/components/BulletBox.js +++ b/src/components/commons/BulletBox.js @@ -1,7 +1,8 @@ import clsx from "clsx"; +import styles from "@site/src/css/BulletBox.module.css"; function BulletContainer({ children }) { - return
{children}
; + return
{children}
; } function BulletBox({ children, secondary }) { diff --git a/src/css/BulletBox.module.css b/src/css/BulletBox.module.css new file mode 100644 index 00000000..32a2045a --- /dev/null +++ b/src/css/BulletBox.module.css @@ -0,0 +1,7 @@ +.bulletContainer { + display: flex; + flex-direction: row; + flex-wrap: wrap; + gap: 0.5rem; + justify-content: center; +} From a1e5bc51c1885fd4d6925fd41daec010bce53514 Mon Sep 17 00:00:00 2001 From: Johannes Liermann Date: Fri, 16 Jan 2026 16:44:01 +0100 Subject: [PATCH 41/52] feat: replace tag with component for improved image handling in ELN documentation --- docs/40_smartlab/10_eln.mdx | 20 +++++++++++--------- 1 file changed, 11 insertions(+), 9 deletions(-) diff --git a/docs/40_smartlab/10_eln.mdx b/docs/40_smartlab/10_eln.mdx index 29768148..df8fabd1 100644 --- a/docs/40_smartlab/10_eln.mdx +++ b/docs/40_smartlab/10_eln.mdx @@ -4,8 +4,11 @@ slug: "/eln" id: "eln" --- -import useBaseUrl from "@docusaurus/useBaseUrl"; -import { BulletContainer, BulletBox } from "@site/src/components/BulletBox"; +import FloatImage from "@site/src/components/commons/FloatImage.js"; +import { + BulletContainer, + BulletBox, +} from "@site/src/components/commons/BulletBox"; # Electronic Lab Notebooks (ELNs) @@ -75,13 +78,12 @@ ELNs help to link experimental descriptions directly to the collected data so th
  • Data is available, even after change of personnel
  • -
    - FAIR_data_principles -
    +

    Standardised Documentation

      From 69a93ccd683ce03d1987ef4785818301b3bfb70f Mon Sep 17 00:00:00 2001 From: Johannes Liermann Date: Fri, 16 Jan 2026 16:50:24 +0100 Subject: [PATCH 42/52] refactor: move LbeChip component for common use --- docs/10_domains/10_analytical_chemistry.mdx | 14 +++++++------- docs/10_domains/20_electrochemistry.mdx | 3 ++- docs/10_domains/30_pharmaceutical_chemistry.mdx | 3 ++- docs/10_domains/40_physical_chemistry.mdx | 3 ++- docs/10_domains/60_synthetic_chemistry.mdx | 3 ++- src/components/commons/LbeChip.js | 17 +++++++++++++++++ src/components/lbe/LbeElements.js | 12 +----------- 7 files changed, 33 insertions(+), 22 deletions(-) create mode 100644 src/components/commons/LbeChip.js diff --git a/docs/10_domains/10_analytical_chemistry.mdx b/docs/10_domains/10_analytical_chemistry.mdx index e20ec5b2..24eb7c68 100644 --- a/docs/10_domains/10_analytical_chemistry.mdx +++ b/docs/10_domains/10_analytical_chemistry.mdx @@ -4,7 +4,7 @@ nfdi4chem-id: dac slug: "/analytical_chemistry" --- -import { LbeChip } from "@site/src/components/lbe/LbeElements.js"; +import LbeChip from "@site/src/components/commons/LbeChip.js"; import ElnFinder from "@site/src/components/eln/ElnFinder.js"; @@ -44,12 +44,12 @@ General data repositories include [Zenodo](https://zenodo.org/) or [RADAR4Chem]( For method-specific data, several specialised repositories are available. A few examples include: -- [MassBank EU](https://massbank.eu/) - A field-specific ecosystem of databases and tools for mass spectrometry reference spectra. -- [MetaboLights](https://www.ebi.ac.uk/metabolights/) - A repository for metabolomic studies. -- [nmrXiv](https://nmrxiv.org/) - A repository for NMR data. +- [MassBank EU](https://massbank.eu/) + A field-specific ecosystem of databases and tools for mass spectrometry reference spectra. +- [MetaboLights](https://www.ebi.ac.uk/metabolights/) + A repository for metabolomic studies. +- [nmrXiv](https://nmrxiv.org/) + A repository for NMR data. This list is not exhaustive, and there may be other repositories that are more suitable for your data. diff --git a/docs/10_domains/20_electrochemistry.mdx b/docs/10_domains/20_electrochemistry.mdx index 9e32bf01..de2f790b 100644 --- a/docs/10_domains/20_electrochemistry.mdx +++ b/docs/10_domains/20_electrochemistry.mdx @@ -3,7 +3,8 @@ title: "Electrochemistry" slug: "/electrochemistry" --- -import { LbeChip } from "@site/src/components/lbe/LbeElements.js"; +import LbeChip from "@site/src/components/commons/LbeChip.js"; + import ElnFinder from "@site/src/components/eln/ElnFinder.js"; diff --git a/docs/10_domains/30_pharmaceutical_chemistry.mdx b/docs/10_domains/30_pharmaceutical_chemistry.mdx index 1e8efc59..6174a2a0 100644 --- a/docs/10_domains/30_pharmaceutical_chemistry.mdx +++ b/docs/10_domains/30_pharmaceutical_chemistry.mdx @@ -3,7 +3,8 @@ title: "Medicinal / Pharmaceutical Chemistry" slug: "/pharmaceutical_chemistry" --- -import { LbeChip } from "@site/src/components/lbe/LbeElements.js"; +import LbeChip from "@site/src/components/commons/LbeChip.js"; + import ElnFinderPharm from "@site/src/components/eln/ElnFinderPharm.js"; diff --git a/docs/10_domains/40_physical_chemistry.mdx b/docs/10_domains/40_physical_chemistry.mdx index 3e54fc9f..92b9d4d5 100644 --- a/docs/10_domains/40_physical_chemistry.mdx +++ b/docs/10_domains/40_physical_chemistry.mdx @@ -3,7 +3,8 @@ title: "Physical and Computational Chemistry" slug: "/physical_chemistry" --- -import { LbeChip } from "@site/src/components/lbe/LbeElements.js"; +import LbeChip from "@site/src/components/commons/LbeChip.js"; + import ElnFinder from "@site/src/components/eln/ElnFinder.js"; diff --git a/docs/10_domains/60_synthetic_chemistry.mdx b/docs/10_domains/60_synthetic_chemistry.mdx index c055d04b..a5cdfb5d 100644 --- a/docs/10_domains/60_synthetic_chemistry.mdx +++ b/docs/10_domains/60_synthetic_chemistry.mdx @@ -4,7 +4,8 @@ nfdi4chem-id: dsoic slug: "/synthetic_chemistry" --- -import { LbeChip } from "@site/src/components/lbe/LbeElements.js"; +import LbeChip from "@site/src/components/commons/LbeChip.js"; + import ElnFinder from "@site/src/components/eln/ElnFinder.js"; diff --git a/src/components/commons/LbeChip.js b/src/components/commons/LbeChip.js new file mode 100644 index 00000000..910dc9fe --- /dev/null +++ b/src/components/commons/LbeChip.js @@ -0,0 +1,17 @@ +import Link from "@docusaurus/Link"; +import useBaseUrl from "@docusaurus/useBaseUrl"; + +import styles from "@site/src/css/lbe.module.css"; +import clsx from "clsx"; + +function LbeChip({ title }) { + return ( + + + + ); +} + +export default LbeChip; diff --git a/src/components/lbe/LbeElements.js b/src/components/lbe/LbeElements.js index 3b436041..f35fb2e8 100644 --- a/src/components/lbe/LbeElements.js +++ b/src/components/lbe/LbeElements.js @@ -136,14 +136,4 @@ function FilterButton({ ); } -function LbeChip({ title }) { - return ( - - - - ); -} - -export { RepoButton, TextSearch, FilterButton, LbeChip }; +export { RepoButton, TextSearch, FilterButton }; From e14064329fa71add5da55faa36bee15487a97a17 Mon Sep 17 00:00:00 2001 From: Johannes Liermann Date: Fri, 16 Jan 2026 17:09:19 +0100 Subject: [PATCH 43/52] feat: update advanced documentation to include FloatImage component usage and add custom components guide --- README.md | 13 ++--- readme/advanced.md | 33 +++++++++--- readme/custom.md | 128 +++++++++++++++++++++++++++++++++++++++++++++ 3 files changed, 160 insertions(+), 14 deletions(-) create mode 100644 readme/custom.md diff --git a/README.md b/README.md index 4797f99a..75536352 100644 --- a/README.md +++ b/README.md @@ -4,14 +4,15 @@ This repo is the core of the [NFDI4Chem knowledge base](https://knowledgebase.nfdi4chem.de). -## Documentation +[![Crowdin](https://badges.crowdin.net/nfdi4chem-knowledge-base/localized.svg)](https://crowdin.com/project/nfdi4chem-knowledge-base) [![Localisation Workflow](https://github.com/NFDI4Chem/knowledge_base/actions/workflows/localisation.yml/badge.svg)](https://github.com/NFDI4Chem/knowledge_base/actions/workflows/localisation.yml) -- [Getting started](./readme/getting_started.md) -- [Localisation](./readme/localisation.md) -- [Advanced stuff](./readme/advanced.md) -- [Local testing](./readme/testing.md) +## Documentation -[![Crowdin](https://badges.crowdin.net/nfdi4chem-knowledge-base/localized.svg)](https://crowdin.com/project/nfdi4chem-knowledge-base) [![Localisation Workflow](https://github.com/NFDI4Chem/knowledge_base/actions/workflows/localisation.yml/badge.svg)](https://github.com/NFDI4Chem/knowledge_base/actions/workflows/localisation.yml) +* [Getting started](./readme/getting_started.md) +* [Localisation](./readme/localisation.md) +* [Advanced stuff](./readme/advanced.md) +* [Custom components](./readme/custom.md) +* [Local testing](./readme/testing.md) ## Acknowledgments diff --git a/readme/advanced.md b/readme/advanced.md index 5371c46b..d3f51469 100644 --- a/readme/advanced.md +++ b/readme/advanced.md @@ -17,24 +17,41 @@ In order to link the file in your document, use the following Markdown: The example assumes that your Markdown file is located on the third filesystem level, e.g. `/docs/10_domains/`. If not, please adjust the number of `../` pointers accordingly. -## Format images using `img` +## Format images -In some cases, the image markdown might be too limited and it might be better to use the `img` html tag. To do so, add the following line at the beginning (but after the [front matter](https://docusaurus.io/docs/create-doc#doc-front-matter)): +In some cases, the image markdown might be too limited. For that case, we provide a custom `` component. -``` +**Important:** In MDX files, import the component after the frontmatter section: + +```mdx --- -title: "Title of my page" +title: My Page Title --- -import useBaseUrl from '@docusaurus/useBaseUrl'; -``` +import FloatImage from "@site/src/components/commons/FloatImage"; -Where you wish to reference the image, use the `img` html tag in this way: +# Page content starts here + ``` -My image + +You can also make the image clickable by adding a `link` prop: + +```mdx + ``` +For more details, refer to the [Custom Components documentation](./custom.md). + ## Dynamic tables ### All or individual entries diff --git a/readme/custom.md b/readme/custom.md new file mode 100644 index 00000000..d1776ac6 --- /dev/null +++ b/readme/custom.md @@ -0,0 +1,128 @@ +# Custom Components + +## FloatImage + +A responsive image component with optional linking and custom styling capabilities. + +**Import:** + +```jsx +import FloatImage from "@site/src/components/commons/FloatImage"; +``` + +**Usage:** + +```jsx + +``` + +**Props:** + +* `url` (string, required) - Path to the image file (relative to static folder) +* `alt` (string, required) - Alternative text for the image +* `link` (string, optional) - URL to wrap the image in a clickable link +* `...props` (any CSS properties) - Any additional props are applied as inline styles (e.g., `width`, `float`, `margin`) + +**Default Styling:** + +The component has the following default styling: + +* `width: min(120px, 50%)` - Responsive width with 120px maximum +* `float: right` - Floats to the right by default +* `margin: 0px 20px 0px 20px` - 20px left and right margin + +Any of these can be overriden by passing props: + +```jsx + +``` + +*** + +## LbeChip + +A clickable chip component that links to the Lead by Example datasets page filtered by a specific subdiscipline. + +**Import:** + +```jsx +import LbeChip from "@site/src/components/commons/LbeChip"; +``` + +**Usage:** + +```jsx + +``` + +**Props:** + +* `title` (string, required) - The subdiscipline name used for filtering datasets + +*** + +## BulletBox + +A styled box component designed to display content in a responsive card-like button format. + +**Import:** + +```jsx +import { BulletBox } from "@site/src/components/commons/BulletBox"; +``` + +**Usage:** + +```jsx + +

      Feature Title

      +

      Feature description goes here.

      +
      +``` + +**Props:** + +* `children` (ReactNode, required) - Content to display inside the box +* `secondary` (boolean, optional) - If true, applies secondary button styling; otherwise uses primary styling + +*** + +## BulletContainer + +A wrapper component that arranges multiple BulletBox components in a responsive grid layout. + +**Import:** + +```jsx +import { BulletContainer } from "@site/src/components/commons/BulletBox"; +``` + +**Usage:** + +```jsx + + +

      Feature 1

      +

      Description 1

      +
      + +

      Feature 2

      +

      Description 2

      +
      +
      +``` + +**Props:** + +* `children` (ReactNode, required) - Typically contains multiple BulletBox components From d42b3b46a4bb29db611e26aeeee767c7256db60b Mon Sep 17 00:00:00 2001 From: Johannes Liermann Date: Fri, 16 Jan 2026 17:20:45 +0100 Subject: [PATCH 44/52] fix: add Translate component for localized text in DMP buttons --- docs/30_data/10_dmp.mdx | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/docs/30_data/10_dmp.mdx b/docs/30_data/10_dmp.mdx index 0f17bcaa..82c5d758 100644 --- a/docs/30_data/10_dmp.mdx +++ b/docs/30_data/10_dmp.mdx @@ -4,6 +4,7 @@ slug: "/dmp" --- import Features from "@site/src/components/features/Features"; +import Translate from "@docusaurus/Translate"; # Data Management Plan (DMP) @@ -84,12 +85,12 @@ The catalogue of questions is available as a [downloadable text document](https: { url: "https://rdmo.nfdi4chem.de/", imgUrl: "/img/nfdi4chem_Data_Management_Plan.svg", - text: "NFDI4Chem RDMO instance", + text: NFDI4Chem RDMO instance, }, { url: "https://doi.org/10.5281/zenodo.10948510", imgUrl: "/img/nfdi4chem_Data_Documentation.svg", - text: "Chemistry-specific DMP Template", + text: Chemistry-specific DMP Template, }, ]} /> From 3293991f91d9446678bcece8dc465fabf8550d5f Mon Sep 17 00:00:00 2001 From: Johannes Liermann Date: Fri, 16 Jan 2026 17:24:44 +0100 Subject: [PATCH 45/52] fix: update image attribution license to CC BY-NC-ND 4.0 --- docs/60_topics/63_data_description_annotation/20_ontology.mdx | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/docs/60_topics/63_data_description_annotation/20_ontology.mdx b/docs/60_topics/63_data_description_annotation/20_ontology.mdx index 71b0c599..49f34ccd 100644 --- a/docs/60_topics/63_data_description_annotation/20_ontology.mdx +++ b/docs/60_topics/63_data_description_annotation/20_ontology.mdx @@ -34,7 +34,7 @@ The term ontology, as used in our context, refers to a formally specified concep ![Ontology-based RDM](/img/topics/Graphical_Abstract_Ontologies4Chem_2021.jpg) -Image Attribution: Philip Strömert, Oliver Koepler, Johannes Hunold, Steffen Neumann, [CC BY-SA 4.0](https://creativecommons.org/licenses/by-sa/4.0) +Image Attribution: Philip Strömert, Oliver Koepler, Johannes Hunold, Steffen Neumann, [CC BY-NC-ND 4.0](https://creativecommons.org/licenses/by-nc-nd/4.0/) Research data is more than the aggregation of numbers or images in a scientific journal article, experimental section, or supplementary information. To fully reproduce the deduction of the results, we need access to the raw data and how it was generated, processed and analyzed. While humans can grasp all the semantics and knowledge expressed in articles and their experimental sections, computers can not do so without fine grained metadata annotations. As can be seen exemplarily in the graphical abstract above, ontologies, taxonomies, terminologies or controlled vocabularies can be used to semantically describe research data, producing this FAIR and machine-readable data. Quite a few ontologies already exist for the semantic description of general scientific concepts and relations, as well as for chemistry specific ones. Based on an [analysis done in Task Area 6.1](https://doi.org/10.1515/pac-2021-2007) of the NFDI4Chem project, the present article provides a commented selection of those ontologies that seem most suitable for a FAIR RDM in chemistry, as well as a very brief [glossary](/docs/ontology#glossary) of ontological technical terms. From bead4fcb47c6d31e86f3438f930312df64d3815c Mon Sep 17 00:00:00 2001 From: Johannes Liermann Date: Fri, 16 Jan 2026 17:42:31 +0100 Subject: [PATCH 46/52] fix: correct table header formatting in articleCount script --- scripts/articleCount.sh | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/scripts/articleCount.sh b/scripts/articleCount.sh index 2bb2d8ed..22a38148 100644 --- a/scripts/articleCount.sh +++ b/scripts/articleCount.sh @@ -9,8 +9,7 @@ OUTPUT_FILE="article_count.md" echo "# Article Count" > $OUTPUT_FILE echo "" >> $OUTPUT_FILE echo "| Title | Slug | MD/MDX file path |Word Count |" >> $OUTPUT_FILE -echo "|-------|------|------------|" >> $OUTPUT_FILE - +echo "|-------|------|------------|-----------|" >> $OUTPUT_FILE for file in $(find $DOCS_DIR -name "*.mdx" -o -name "*.md"); do # Extract title from the first line (assuming it's in the format: # Title) # If no # header is given, try to find the title from frontmatter From 3ddf9ca853b2618a08abcdef63fc88330bfa0d8a Mon Sep 17 00:00:00 2001 From: Johannes Liermann Date: Fri, 16 Jan 2026 17:45:18 +0100 Subject: [PATCH 47/52] fix: add ignore for js files in /docs --- crowdin.yml | 14 ++++++++------ 1 file changed, 8 insertions(+), 6 deletions(-) diff --git a/crowdin.yml b/crowdin.yml index 72df9651..ef42b047 100644 --- a/crowdin.yml +++ b/crowdin.yml @@ -13,9 +13,11 @@ preserve_hierarchy: true # Files configuration # files: - - source: "/i18n/en/**/*" - translation: "/i18n/%two_letters_code%/**/%original_file_name%" - - source: "/docs/**/*" - translation: "/i18n/%two_letters_code%/docusaurus-plugin-content-docs/current/**/%original_file_name%" - - source: "/src/pages/*.md*" - translation: "/i18n/%two_letters_code%/docusaurus-plugin-content-pages/%original_file_name%" + - source: "/i18n/en/**/*" + translation: "/i18n/%two_letters_code%/**/%original_file_name%" + - source: "/docs/**/*" + ignore: + - "**/*.js" + translation: "/i18n/%two_letters_code%/docusaurus-plugin-content-docs/current/**/%original_file_name%" + - source: "/src/pages/*.md*" + translation: "/i18n/%two_letters_code%/docusaurus-plugin-content-pages/%original_file_name%" From 917965a99cfcad11eddadca616d50140bf5d234b Mon Sep 17 00:00:00 2001 From: Johannes Liermann Date: Fri, 16 Jan 2026 18:08:13 +0100 Subject: [PATCH 48/52] Revert "fix: add Translate component for localized text in DMP buttons" This reverts commit d42b3b46a4bb29db611e26aeeee767c7256db60b. --- docs/30_data/10_dmp.mdx | 5 ++--- 1 file changed, 2 insertions(+), 3 deletions(-) diff --git a/docs/30_data/10_dmp.mdx b/docs/30_data/10_dmp.mdx index 82c5d758..0f17bcaa 100644 --- a/docs/30_data/10_dmp.mdx +++ b/docs/30_data/10_dmp.mdx @@ -4,7 +4,6 @@ slug: "/dmp" --- import Features from "@site/src/components/features/Features"; -import Translate from "@docusaurus/Translate"; # Data Management Plan (DMP) @@ -85,12 +84,12 @@ The catalogue of questions is available as a [downloadable text document](https: { url: "https://rdmo.nfdi4chem.de/", imgUrl: "/img/nfdi4chem_Data_Management_Plan.svg", - text: NFDI4Chem RDMO instance, + text: "NFDI4Chem RDMO instance", }, { url: "https://doi.org/10.5281/zenodo.10948510", imgUrl: "/img/nfdi4chem_Data_Documentation.svg", - text: Chemistry-specific DMP Template, + text: "Chemistry-specific DMP Template", }, ]} /> From 2ce22861b1a11c0ce8124aeb39b533c841ac8250 Mon Sep 17 00:00:00 2001 From: Johannes Liermann Date: Fri, 16 Jan 2026 18:17:04 +0100 Subject: [PATCH 49/52] Revert "fix: add ignore for js files in /docs" This reverts commit 3ddf9ca853b2618a08abcdef63fc88330bfa0d8a. --- crowdin.yml | 14 ++++++-------- 1 file changed, 6 insertions(+), 8 deletions(-) diff --git a/crowdin.yml b/crowdin.yml index ef42b047..72df9651 100644 --- a/crowdin.yml +++ b/crowdin.yml @@ -13,11 +13,9 @@ preserve_hierarchy: true # Files configuration # files: - - source: "/i18n/en/**/*" - translation: "/i18n/%two_letters_code%/**/%original_file_name%" - - source: "/docs/**/*" - ignore: - - "**/*.js" - translation: "/i18n/%two_letters_code%/docusaurus-plugin-content-docs/current/**/%original_file_name%" - - source: "/src/pages/*.md*" - translation: "/i18n/%two_letters_code%/docusaurus-plugin-content-pages/%original_file_name%" + - source: "/i18n/en/**/*" + translation: "/i18n/%two_letters_code%/**/%original_file_name%" + - source: "/docs/**/*" + translation: "/i18n/%two_letters_code%/docusaurus-plugin-content-docs/current/**/%original_file_name%" + - source: "/src/pages/*.md*" + translation: "/i18n/%two_letters_code%/docusaurus-plugin-content-pages/%original_file_name%" From 35f398a03e8313631f311cdd01a83cc1cda09385 Mon Sep 17 00:00:00 2001 From: Johannes Liermann Date: Fri, 16 Jan 2026 18:17:35 +0100 Subject: [PATCH 50/52] fix: move to assets to prevent localisation issues --- {docs/10_domains => static/assets}/domains.js | 0 {docs/20_role => static/assets}/roles.js | 0 .../70_publishing_standards => static/assets}/stakeholders.js | 0 3 files changed, 0 insertions(+), 0 deletions(-) rename {docs/10_domains => static/assets}/domains.js (100%) rename {docs/20_role => static/assets}/roles.js (100%) rename {docs/50_data_publication/70_publishing_standards => static/assets}/stakeholders.js (100%) diff --git a/docs/10_domains/domains.js b/static/assets/domains.js similarity index 100% rename from docs/10_domains/domains.js rename to static/assets/domains.js diff --git a/docs/20_role/roles.js b/static/assets/roles.js similarity index 100% rename from docs/20_role/roles.js rename to static/assets/roles.js diff --git a/docs/50_data_publication/70_publishing_standards/stakeholders.js b/static/assets/stakeholders.js similarity index 100% rename from docs/50_data_publication/70_publishing_standards/stakeholders.js rename to static/assets/stakeholders.js From fdf3f7246a8d3dcd3e8521c7ba19becec52b7262 Mon Sep 17 00:00:00 2001 From: Johannes Liermann Date: Fri, 16 Jan 2026 18:19:36 +0100 Subject: [PATCH 51/52] fix: move to src/data to prevent localisation issues --- {static/assets => src/data}/domains.js | 0 {static/assets => src/data}/roles.js | 0 {static/assets => src/data}/stakeholders.js | 0 3 files changed, 0 insertions(+), 0 deletions(-) rename {static/assets => src/data}/domains.js (100%) rename {static/assets => src/data}/roles.js (100%) rename {static/assets => src/data}/stakeholders.js (100%) diff --git a/static/assets/domains.js b/src/data/domains.js similarity index 100% rename from static/assets/domains.js rename to src/data/domains.js diff --git a/static/assets/roles.js b/src/data/roles.js similarity index 100% rename from static/assets/roles.js rename to src/data/roles.js diff --git a/static/assets/stakeholders.js b/src/data/stakeholders.js similarity index 100% rename from static/assets/stakeholders.js rename to src/data/stakeholders.js From ef9e04467068aeb38820bfac78d26da36a2b47e9 Mon Sep 17 00:00:00 2001 From: Johannes Liermann Date: Fri, 16 Jan 2026 18:25:38 +0100 Subject: [PATCH 52/52] fix: update import paths --- docs/10_domains/00_domain_guide.mdx | 2 +- docs/20_role/00_role_guide.mdx | 2 +- .../70_publishing_standards/28_publishing_standards_intro.mdx | 2 +- 3 files changed, 3 insertions(+), 3 deletions(-) diff --git a/docs/10_domains/00_domain_guide.mdx b/docs/10_domains/00_domain_guide.mdx index 6fe8236d..ba204b99 100644 --- a/docs/10_domains/00_domain_guide.mdx +++ b/docs/10_domains/00_domain_guide.mdx @@ -5,7 +5,7 @@ id: "domains_guide" --- import Features from "@site/src/components/features/Features"; -import domains from "./domains"; +import domains from "@site/src/data/domains"; Looking for information on managing research data in chemistry? Choose your chemical domain and find discipline-specific help on research data management. diff --git a/docs/20_role/00_role_guide.mdx b/docs/20_role/00_role_guide.mdx index 775d084d..0ae2a7d6 100644 --- a/docs/20_role/00_role_guide.mdx +++ b/docs/20_role/00_role_guide.mdx @@ -5,7 +5,7 @@ id: "role_guide" --- import Features from "@site/src/components/features/Features"; -import roles from "./roles"; +import roles from "@site/src/data/roles"; Looking for information on managing research data in chemistry? Choose your role and find solutions for role-specific data management issues. diff --git a/docs/50_data_publication/70_publishing_standards/28_publishing_standards_intro.mdx b/docs/50_data_publication/70_publishing_standards/28_publishing_standards_intro.mdx index a7031899..a39f3323 100644 --- a/docs/50_data_publication/70_publishing_standards/28_publishing_standards_intro.mdx +++ b/docs/50_data_publication/70_publishing_standards/28_publishing_standards_intro.mdx @@ -5,7 +5,7 @@ id: "publishing_standards_intro" --- import Features from "@site/src/components/features/Features"; -import stakeholders from "./stakeholders"; +import stakeholders from "@site/src/data/stakeholders"; :::info Info: Authors, academic publishers and research data infrastructure providers are the target audiences for these standards.