})
+![Data LifeCycle]({useBaseUrl("/img/Intro/DataLifeCycle_KB.svg")})
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
-})
+})
-
+
### 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
-})
+Simple system
--
-
- Enter text -
- Add notes -
- Add files as attachments -
- Sharing -
- Searching -
Electronic Lab Notebook (ELN)
--
-
- Structured metadata in human and machine-readable formats -
- Discipline-specific functions / editors -
- Rights management -
- Audit trail -
- API -
Laboratory Information Management System
--
-
- Sample management -
- Instrument integration -
- Electronic signatures -
- Reporting or statistics modules -
Simple system
+-
+
- Enter text +
- Add notes +
- Add files as attachments +
- Sharing +
- Searching +
Electronic Lab Notebook (ELN)
+-
+
- Structured metadata in human and machine-readable formats +
- Discipline-specific functions / editors +
- Rights management +
- Audit trail +
- API +
Laboratory Information Management System
+-
+
- Sample management +
- Instrument integration +
- Electronic signatures +
- Reporting or statistics modules +
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]({useBaseUrl("/img/topics/FAIR_data_principles.png")})
-
-
- 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 +
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 +
![Data Publication Brian Hole CC BY 4.0]({useBaseUrl("/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/)
---
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.
-![]({useBaseUrl("/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). --- diff --git a/docs/50_data_publication/51_lbe/00_lbe_intro.mdx b/docs/50_data_publication/51_lbe/00_lbe_intro.mdx index e5ca1936..2a1dfebf 100644 --- a/docs/50_data_publication/51_lbe/00_lbe_intro.mdx +++ b/docs/50_data_publication/51_lbe/00_lbe_intro.mdx @@ -4,7 +4,7 @@ slug: "/lbe_intro" id: "lbe_intro" --- -import IntroButton from '@site/src/components/IntroButton.js' +import FeatureButton from "@site/src/components/features/FeatureButton"; NFDI4Chem has a clear vision of how chemistry research data will be collected, processed, archived, shared and published. The development of standards for metadata, minimum information, analytical data formats as well as publication standards includes sample datasets in a substantial standard-compliant manner. @@ -16,7 +16,12 @@ Take a look at the list for inspiration as to what is already possible today! Do you want to have your published dataset highlighted here or do you need assistance in the preparation of your dataset for publication? Pledge your dataset to NFDI4Chem! More information can be found [here](https://www.nfdi4chem.de/index.php/2022/12/15/data-pledge/). -
![DOI logo]({useBaseUrl("/img/topics/DOI_logo.svg")}){kind=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).
-
- ![]({useBaseUrl("/img/topics/crossref-logo-landscape-200.svg")})
+ ![DataCite logo]({useBaseUrl("/img/topics/datacite.svg")})
-
-
+
-+ :::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]({useBaseUrl("/img/topics/ORCIDiD_iconvector.svg")})
[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]({useBaseUrl("/img/topics/ROR_logo.svg")}){kind=logo}
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]({useBaseUrl("/img/topics/ePIC-head.png")})
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]({useBaseUrl("/img/topics/arka_logo.svg")}){kind=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.
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..49f34ccd 100644
--- a/docs/60_topics/63_data_description_annotation/20_ontology.mdx
+++ b/docs/60_topics/63_data_description_annotation/20_ontology.mdx
@@ -33,8 +33,8 @@ The term ontology, as used in our context, refers to a formally specified concep
>
-
-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.
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 `})
+
+You can also make the image clickable by adding a `link` prop:
+
+```mdx
+Feature Title
+Feature description goes here.
+Feature 1
+Description 1
+Feature 2
+Description 2
+
-
-
- );
-}
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: })
-
-
- );
-}
-
-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 (
-
- {link ? (
-
- })
-
- {title} - - ) : ( -
- - {title} - - ) : ( -
{title}
- )} -
-
-
- {featureList.map((props, idx) => (
-
- {children}
;
+ return {children}
;
}
function BulletBox({ children, secondary }) {
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/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..736a707c
--- /dev/null
+++ b/src/components/features/FeatureButton.js
@@ -0,0 +1,30 @@
+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",
+ { "button--primary": props.index },
+ { "button--secondary": !props.index },
+ props.classes,
+ styles.featureButton,
+ { [styles.featureButtonIndex]: props.index },
+ );
+
+ 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..5fdcf380
--- /dev/null
+++ b/src/components/features/Features.js
@@ -0,0 +1,21 @@
+import ButtonContainer from "./ButtonContainer";
+import FeatureButton from "./FeatureButton";
+
+function Features({ featureList, index, ...props }) {
+ return (
+
-
-
diff --git a/static/assets/lbe.json b/static/assets/lbe.json
index a251a791..caa02db2 100644
--- a/static/assets/lbe.json
+++ b/static/assets/lbe.json
@@ -1,911 +1,1080 @@
[
- {
- "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",
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- {
- "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,
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- "subdiscipline": [
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- {
- "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,
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- "subdiscipline": [
- "organic chemistry",
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- "organic synthesis",
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- {
- "title": "Exploring the role of solvent on carbohydrate−aryl interactions by diffusion NMR-based studies",
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- "journal": "ACS Omega",
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- "title": "A new generation of terminal copper nitrenes and their application in aromatic C–H amination reactions",
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- {
- "title": "Synthesis and biological evaluation of highly potent fungicidal deoxy-hygrophorones",
- "authors": "Toni Ditfe, Eileen Bette, Haider N. Sultani, Alexander Otto, Ludger A. Wessjohann, Norbert Arnold, Bernhard Westermann",
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- "subdiscipline": [
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- "title": "5α-Cyprinol sulfate: complete NMR assignment and revision of earlier published data, including the submission of a computer-readable assignment in NMReDATA format",
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- "title": "Modular Synthesis of New Pyrroloquinoline Quinone Derivatives",
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- {
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- "journal": "Molecular Systems Design & Engineering",
- "pubyear": 2022,
- "linkpub": "https://doi.org/10.1039/D2ME00107A",
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- "authors": "Stefan M. Marschner, Ritesh Haldar, Olaf Fuhr, Christof Wöll, Stefan Bräse",
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- "title": "Antimicrobial Prenylated Isoflavones from the Leaves of the Amazonian Medicinal Plant Vatairea guianensis Aubl.",
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- "subdiscipline": [
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\ No newline at end of file
+ {
+ "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": "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",
+ "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", "catalysis"],
+ "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": "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"]
+ },
+ {
+ "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",
+ "journal": "Journal of Natural Products",
+ "pubyear": 2025,
+ "linkpub": "https://doi.org/10.1021/acs.jnatprod.5c00197",
+ "linkdata": [
+ {
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+ "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",
+ "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",
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+ "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",
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+ "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": [
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+ {
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+ "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",
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+ {
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+ {
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+ {
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+ {
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+ "url": "https://doi.org/10.14272/reaction/SA-FUHFF-UHFFFADPSC-GQFHEVHUGU-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
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+ {
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+ "url": "https://doi.org/10.14272/reaction/SA-FUHFF-UHFFFADPSC-UMXPYYQOWK-UHFFFADPSC-NUHFF-LUHFF-NUHFF-ZZZ"
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+ {
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+ {
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+ "url": "https://doi.org/10.14272/reaction/SA-FUHFF-UHFFFADPSC-DRQHCTISPL-UHFFFADPSC-NUHFF-LUHFF-NUHFF-ZZZ"
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+ ],
+ "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. 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. Crystallographic data as .cif files are available from CSD. References to datasets in Chemotion Repository are given in the supporting information PDF of the corresponding article via DOIs, while datasets in CSD were referenced with their CCDC accession number. 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": "Synthesis and biological evaluation of highly potent fungicidal deoxy-hygrophorones",
+ "authors": "Toni Ditfe, Eileen Bette, Haider N. Sultani, Alexander Otto, Ludger A. 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 products 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 products 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"]
+ }
+]
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+
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- - {siteConfig.title} -
-{siteConfig.title}
@@ -33,18 +56,16 @@ export default function Home() {
-
-
-
- Get started
-
-
+
+
+ Get started
+