Common Data Types and Formats

Based on the results generated by a survey 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.

Data type	Data format	Suggested Repository	Criteria for selection
Nuclear Magnetic Resonance	Bruker format (as ZIP), JCAMP-DX	Chemotion	Passing quality checks, curation/review prior publishing
Nuclear Magnetic Resonance	Bruker format (as ZIP), JOEL format, JCAMP-DX, NMReData, nmrML	nmrXiv	Validations / Minimum information reporting standards
Mass Spectrometry	MassBank format see RMassBank	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	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	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	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	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	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	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	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	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	Passing quality checks, curation/review prior publishing
Thermogravimetric Analysis	JCAMP-DX; certain vendor formats are accepted and converted to JCAMP-DX by ChemConverter.	Chemotion	Passing quality checks, curation/review prior publishing
Inorganic crystal structures	Crystallographic Information File (CIF)	ICSD	Crystal structure data available
Crystal structures of organic and molecular inorganic compounds	Crystallographic Information File (CIF) but other supporting file formats accepted	CSD	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	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	NOMAD	Simulation data recognition during upload
Multidisciplinary	format-independent	RADAR4Chem	Validation against metadata schema
Enzyme kinetics data	currently none	STRENDA DB	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	Non-judgmental plausibility