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add new section and STM link #512

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d28bd8a
Merge pull request #511 from NFDI4Chem/localisation
jliermann Mar 2, 2026
b365593
fix: standardize slug formatting
jliermann Mar 2, 2026
e29ec71
add new section and STM link
nap84 Mar 23, 2026
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48 changes: 24 additions & 24 deletions docs/50_data_publication/20_choose_repository/20_common_data_and_formats.mdx
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---
title: "Data Types and Formats"
slug: /pub_data_types_formats
slug: "/pub_data_types_formats"
---

# Common Data Types and Formats

Based on the results generated by a [survey](https://doi.org/10.1002/zaac.202000339) carried out by the NFDI4Chem consortium in 2020 and the yearly interviews with the repository leaders performed by NFDI4Chem's Task Area 3 repository team, a list of the most common data types and formats within this community was collected and is reported in Table 1. This table displays which data types are most commonly collected within the chemistry community and suggests which repository is most suitable for storing your specific data type.

The information provided in Table 1 will also guide you to efficiently and quickly select the best repository for the storage of your specific type of chemistry data.
The information provided in Table 1 will also guide you to efficiently and quickly select the best repository for the storage of your specific type of chemistry data.

| Data type | Data format | Suggested Repository | Criteria for selection |
| :-------------------------------------------------------------------------------------------------------- | :------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------ | :----------------------------------------------------------------------------------- | :------------------------------------------------------------------------------------------------------------------------------------- |
| Nuclear Magnetic Resonance | Bruker format (as ZIP), JCAMP-DX | [Chemotion](https://www.chemotion-repository.net/) | Passing quality checks, curation/review prior publishing |
| Nuclear Magnetic Resonance | Bruker format (as ZIP), JOEL format, JCAMP-DX, NMReData, nmrML | [nmrXiv](https://docs.nmrxiv.org/) | Validations / Minimum information reporting standards |
| Mass Spectrometry | MassBank format see [RMassBank](https://bioconductor.org/packages/release/bioc/html/RMassBank.html) | [MassBank EU](https://massbank.eu/) | Passing validation, curation prior publishing |
| Mass Spectrometry | mzML, JCAMP-DX; Vendor formats such as Thermo RAW are accepted and converted in Chemotion to mzML with Proteowizard's msconvert. | [Chemotion](https://www.chemotion-repository.net) | Passing quality checks, curation/review prior publishing |
| Infrared and Raman | JCAMP-DX; certain vendor formats are accepted and converted to JCAMP-DX by ChemConverter. | [Chemotion](https://www.chemotion-repository.net) | Passing quality checks, curation/review prior publishing |
| X-Ray Diffraction | JCAMP-DX; certain vendor formats are accepted and converted to JCAMP-DX by ChemConverter. | [Chemotion](https://www.chemotion-repository.net) | Passing quality checks, curation/review prior publishing |
| Ultraviolet–Visible Spectroscopy | JCAMP-DX; certain vendor formats are accepted and converted to JCAMP-DX by ChemConverter. | [Chemotion](https://www.chemotion-repository.net) | Passing quality checks, curation/review prior publishing |
| Cyclic Voltammetry | JCAMP-DX; certain vendor formats such as Gamry DTA, Metrohm CSV and TXT and PalmSens PSSESSION are accepted and converted to JCAMP-DX by ChemConverter. | [Chemotion](https://www.chemotion-repository.net) | Passing quality checks, curation/review prior publishing |
| Circular Dichroism Spectroscopy | JCAMP-DX; certain vendor formats are accepted and converted to JCAMP-DX by ChemConverter. | [Chemotion](https://www.chemotion-repository.net) | Passing quality checks, curation/review prior publishing |
| Dynamic Light Scattering | JJCAMP-DX; certain vendor formats are accepted and converted to JCAMP-DX by ChemConverter. | [Chemotion](https://www.chemotion-repository.net) | Passing quality checks, curation/review prior publishing |
| HPLC-UV-VIS | JCAMP-DX; certain vendor formats are accepted and converted to JCAMP-DX by ChemConverter. | [Chemotion](https://www.chemotion-repository.net) | Passing quality checks, curation/review prior publishing |
| Size Exclusion Chromatography | JCAMP-DX; certain vendor formats are accepted and converted to JCAMP-DX by ChemConverter. | [Chemotion](https://www.chemotion-repository.net) | Passing quality checks, curation/review prior publishing |
| Thermogravimetric Analysis | JCAMP-DX; certain vendor formats are accepted and converted to JCAMP-DX by ChemConverter. | [Chemotion](https://www.chemotion-repository.net) | Passing quality checks, curation/review prior publishing |
| Inorganic crystal structures | Crystallographic Information File (CIF) | [ICSD](https://icsd.fiz-karlsruhe.de/) | Crystal structure data available |
| Crystal structures of organic and molecular inorganic compounds | Crystallographic Information File (CIF) but other supporting file formats accepted | [CSD](https://www.ccdc.cam.ac.uk/structures/) | Cell parameters (single crystal), full coordinates (powder), in CIF format |
| Organic, inorganic and metal-organic molecular crystal structure data | primarily Crystallographic Information File (CIF, other file formats supported and accepted | [joint CCDC/FIZ Access Structures Service](https://www.ccdc.cam.ac.uk/structures//) | At least one CIF file must be included in the submission and structure factor data for all structures should be provided (if possible) |
| Simulation | [50 supported codes](https://nomad-lab.eu/prod/v1/gui/about/information) | [NOMAD](https://nomad-lab.eu/) | Simulation data recognition during upload |
| Multidisciplinary | format-independent | [RADAR4Chem](https://www.radar-service.eu/de) | Validation against metadata schema |
| Enzyme kinetics data | currently none | [STRENDA DB](https://www.beilstein-strenda-db.org/strenda//) | None; STRENDA compliant, peer-reviewed data publishing |
| Intermolecular and supramolecular interactions of molecular systems | JSON (DataCite), CDX\* (for 2D/3D molecule structure), PNG, proprietary formats | [Suprabank](https://suprabank.org/) | Non-judgmental plausibility |
| Data type | Data format | Suggested Repository | Criteria for selection |
| :-------------------------------------------------------------------- | :------------------------------------------------------------------------------------------------------------------------------------------------------ | :---------------------------------------------------------------------------------- | :------------------------------------------------------------------------------------------------------------------------------------- |
| Nuclear Magnetic Resonance | Bruker format (as ZIP), JCAMP-DX | [Chemotion](https://www.chemotion-repository.net/) | Passing quality checks, curation/review prior publishing |
| Nuclear Magnetic Resonance | Bruker format (as ZIP), JOEL format, JCAMP-DX, NMReData, nmrML | [nmrXiv](https://docs.nmrxiv.org/) | Validations / Minimum information reporting standards |
| Mass Spectrometry | MassBank format see [RMassBank](https://bioconductor.org/packages/release/bioc/html/RMassBank.html) | [MassBank EU](https://massbank.eu/) | Passing validation, curation prior publishing |
| Mass Spectrometry | mzML, JCAMP-DX; Vendor formats such as Thermo RAW are accepted and converted in Chemotion to mzML with Proteowizard's msconvert. | [Chemotion](https://www.chemotion-repository.net) | Passing quality checks, curation/review prior publishing |
| Infrared and Raman | JCAMP-DX; certain vendor formats are accepted and converted to JCAMP-DX by ChemConverter. | [Chemotion](https://www.chemotion-repository.net) | Passing quality checks, curation/review prior publishing |
| X-Ray Diffraction | JCAMP-DX; certain vendor formats are accepted and converted to JCAMP-DX by ChemConverter. | [Chemotion](https://www.chemotion-repository.net) | Passing quality checks, curation/review prior publishing |
| Ultraviolet–Visible Spectroscopy | JCAMP-DX; certain vendor formats are accepted and converted to JCAMP-DX by ChemConverter. | [Chemotion](https://www.chemotion-repository.net) | Passing quality checks, curation/review prior publishing |
| Cyclic Voltammetry | JCAMP-DX; certain vendor formats such as Gamry DTA, Metrohm CSV and TXT and PalmSens PSSESSION are accepted and converted to JCAMP-DX by ChemConverter. | [Chemotion](https://www.chemotion-repository.net) | Passing quality checks, curation/review prior publishing |
| Circular Dichroism Spectroscopy | JCAMP-DX; certain vendor formats are accepted and converted to JCAMP-DX by ChemConverter. | [Chemotion](https://www.chemotion-repository.net) | Passing quality checks, curation/review prior publishing |
| Dynamic Light Scattering | JJCAMP-DX; certain vendor formats are accepted and converted to JCAMP-DX by ChemConverter. | [Chemotion](https://www.chemotion-repository.net) | Passing quality checks, curation/review prior publishing |
| HPLC-UV-VIS | JCAMP-DX; certain vendor formats are accepted and converted to JCAMP-DX by ChemConverter. | [Chemotion](https://www.chemotion-repository.net) | Passing quality checks, curation/review prior publishing |
| Size Exclusion Chromatography | JCAMP-DX; certain vendor formats are accepted and converted to JCAMP-DX by ChemConverter. | [Chemotion](https://www.chemotion-repository.net) | Passing quality checks, curation/review prior publishing |
| Thermogravimetric Analysis | JCAMP-DX; certain vendor formats are accepted and converted to JCAMP-DX by ChemConverter. | [Chemotion](https://www.chemotion-repository.net) | Passing quality checks, curation/review prior publishing |
| Inorganic crystal structures | Crystallographic Information File (CIF) | [ICSD](https://icsd.fiz-karlsruhe.de/) | Crystal structure data available |
| Crystal structures of organic and molecular inorganic compounds | Crystallographic Information File (CIF) but other supporting file formats accepted | [CSD](https://www.ccdc.cam.ac.uk/structures/) | Cell parameters (single crystal), full coordinates (powder), in CIF format |
| Organic, inorganic and metal-organic molecular crystal structure data | primarily Crystallographic Information File (CIF, other file formats supported and accepted | [joint CCDC/FIZ Access Structures Service](https://www.ccdc.cam.ac.uk/structures//) | At least one CIF file must be included in the submission and structure factor data for all structures should be provided (if possible) |
| Simulation | [50 supported codes](https://nomad-lab.eu/prod/v1/gui/about/information) | [NOMAD](https://nomad-lab.eu/) | Simulation data recognition during upload |
| Multidisciplinary | format-independent | [RADAR4Chem](https://www.radar-service.eu/de) | Validation against metadata schema |
| Enzyme kinetics data | currently none | [STRENDA DB](https://www.beilstein-strenda-db.org/strenda//) | None; STRENDA compliant, peer-reviewed data publishing |
| Intermolecular and supramolecular interactions of molecular systems | JSON (DataCite), CDX\* (for 2D/3D molecule structure), PNG, proprietary formats | [Suprabank](https://suprabank.org/) | Non-judgmental plausibility |
40 changes: 20 additions & 20 deletions docs/50_data_publication/20_choose_repository/30_chemotion_repo.mdx
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---
title: "Chemotion Repository"
slug: /chemotion_repository
slug: "/chemotion_repository"
---

import RepoButton from "@site/src/components/repos/RepoButton";

_Repository for Samples, Reactions and Research data_

<RepoButton
url="https://www.chemotion-repository.net/"
intro="Link to"
name="Chemotion Repository"
url="https://www.chemotion-repository.net/"
intro="Link to"
name="Chemotion Repository"
/>
<RepoButton
url="https://doi.org/10.25504/FAIRsharing.iagXcR"
intro="Entry on"
name="FAIRsharing"
url="https://doi.org/10.25504/FAIRsharing.iagXcR"
intro="Entry on"
name="FAIRsharing"
/>
<RepoButton
url="http://doi.org/10.17616/R34P5T"
intro="Entry on"
name="re3data"
url="http://doi.org/10.17616/R34P5T"
intro="Entry on"
name="re3data"
/>

:::info Quick facts

- **Accepted data types:**
- Mass spectrometry: mzML, mzXML, JCAMP-DX, vendor formats such as Thermo RAW are accepted and converted to mzML with Proteowizard's msconvert.
- NMR: Bruker format (as ZIP) and JCAMP-DX.
- IR and Raman: JCAMP-DX
- XRD: JCAMP-DX,
- UV-VIS: JCAMP-DX,
- Cyclic voltammetry: JCAMP-DX, vendor formats such as Gamry DTA, Metrohm CSV and TXT and PalmSens PSSESSION are accepted and converted by ChemConverter.
- **Used standards/ontologies:** [DataCite Metadata Schema](https://schema.datacite.org/), InChI and InChIKey, SMILES, Biovia Molfile V2000 and V3000, Chemical Methods/[CHMO Ontology](http://www.ontobee.org/ontology/CHMO), Name Reaction Ontology/[RXNO Ontology](http://www.ontobee.org/ontology/RXNO).
- **Data deposition condition:** open
- **Recommended by Journals/Societies:** Recommended by [Angewandte Chemie](https://onlinelibrary.wiley.com/page/journal/15213773/homepage/notice-to-authors#sectFDataDeposition) and further Wiley journals.
- **Accepted data types:**
- Mass spectrometry: mzML, mzXML, JCAMP-DX, vendor formats such as Thermo RAW are accepted and converted to mzML with Proteowizard's msconvert.
- NMR: Bruker format (as ZIP) and JCAMP-DX.
- IR and Raman: JCAMP-DX
- XRD: JCAMP-DX,
- UV-VIS: JCAMP-DX,
- Cyclic voltammetry: JCAMP-DX, vendor formats such as Gamry DTA, Metrohm CSV and TXT and PalmSens PSSESSION are accepted and converted by ChemConverter.
- **Used standards/ontologies:** [DataCite Metadata Schema](https://schema.datacite.org/), InChI and InChIKey, SMILES, Biovia Molfile V2000 and V3000, Chemical Methods/[CHMO Ontology](http://www.ontobee.org/ontology/CHMO), Name Reaction Ontology/[RXNO Ontology](http://www.ontobee.org/ontology/RXNO).
- **Data deposition condition:** open
- **Recommended by Journals/Societies:** Recommended by [Angewandte Chemie](https://onlinelibrary.wiley.com/page/journal/15213773/homepage/notice-to-authors#sectFDataDeposition) and further Wiley journals.

:::

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4 changes: 4 additions & 0 deletions docs/50_data_publication/70_publishing_standards/28_publishing_standards_intro.mdx
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Expand Up @@ -21,6 +21,10 @@ Click on a button below to get started with standards for authors, academic publ
For more generic information for authors on publishing in field-specific and generic, multidisciplinary repositories such as publishing data in open formats or providing machine-readable chemical structures alongside the analytical data, please have a look to our page on [Best-Practices](/docs/best_practice/).
:::

## Futher Information

- [STM, DataCite, and Crossref's Joint Statement on Research Data](https://stm-assoc.org/what-we-do/strategic-areas/open-research/research-data/best-practices/)

---

Main authors: [ORCID:0000-0003-4480-8661](https://orcid.org/0000-0003-4480-8661), [ORCID: 0000-0002-6243-2840](https://orcid.org/0000-0002-6243-2840)
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