Practical guidance for managing your data well — from designing your experiment to archiving your findings.
Well-organized data is easier to analyze, harder to misread or lose, and simpler for others to reproduce. When data is FAIR from the start, much less effort is wasted on preparation and reformatting, and more goes to actual research. FAIR data also travels better between collaborators and earns credit when reused. Both data management plans (DMPs) and FAIR data compliance are now increasingly required by funders as conditions in grant agreements and publication policies.
This page includes the FAIR principles, a self-assessment checklist, a DMP brainstorming tool, and storage guides. For university-wide policies and support, see the AU Research Data Management page.
§1
Findable, Accessible, Interoperable, Reusable. FAIR is a widely adopted set of guidelines for how research data and associated metadata should be structured, described, and shared to ensure long-term usability — by all those who collect and interact with the data. Select a principle below for its formal definition and specific examples.
Data must carry a globally unique and persistent identifier (such as a DOI) and be described by rich metadata that explicitly includes that same identifier. Both the data and its metadata must be registered or indexed in a searchable resource so it can be discovered using standard search tools — such as chemistry-specific repositories. If the full dataset is too large to deposit directly, a downsampled or representative subset can be deposited instead, with the metadata pointing to how the complete dataset can be accessed.
Examples A natural products group deposits confirmed compounds in the Chemotion Repository with InChIKeys and linked DOIs, including collection site and voucher details, so other chemists can find the structures and spectra by substructure search. A physical chemistry group assigns a DOI to every dataset and records pump wavelength, probe range, and solvent details in the README, so keyword searches on Figshare retrieve the raw data alongside the paper. A structural biology group deposits a protein structure in the PDB and NMR shifts in the BMRB with cross-references, so searching for the protein returns both the assignments and the route to raw spectra. A materials group files crystal structures in the ICSD with perovskite and composition tags, so searching by material or deposition method finds the structure and linked characterization.
Once located, data and its metadata must be retrievable through a standard method that anyone can use, without special software or a paid subscription — in practice, a normal web link (HTTP/HTTPS) that any browser can open. The protocol can include authentication and authorization where needed — accessible does not mean open: restricted data can still be FAIR if the access route is clearly described and the metadata remains findable. Directions for accessing the data, and where to find those directions, should be easy to locate from the persistent identifier or the associated publication. Metadata must also remain accessible even when the data itself is no longer available, which is why depositing metadata in a repository early matters.
Examples An organic group deposits processed spectra openly in nmrshiftdb2 while raw instrument files stay on an internal server, with a contact email in the metadata record so others can request the raw data directly. A physical chemistry group deposits both the raw transient absorption matrices and summary traces directly on Zenodo, so everything is downloadable with no request process needed. A structural biology group deposits integrated SAXS curves openly in SASBDB while raw images stay on group storage, with the access route documented (contact email) for collaborators who need them. A materials group posts raw diffraction data and analysis scripts on GitHub, archived via Zenodo for a DOI, so the full dataset is retrievable directly with no separate request needed.
Data and metadata must use formal, accessible, shared languages and formats for knowledge representation so that they can be combined and understood by both people and machines. This means using community standard file formats and FAIR vocabularies or controlled ontologies where they exist — for example, InChI and SMILES for structures, CIF for crystallography, and IUPAC nomenclature. Data shared or deposited for others to use should be in a file format that anyone can open without paid software, unless a proprietary format is the established standard for that particular discipline. Where no established vocabulary exists for a given technique or field, the group should agree on a consistent set of terms and apply it across all applicable work. If the data has a relationship to another dataset — for example, when reusing someone else's data — that other dataset's metadata should be referenced.
Examples A natural products group exports reactions as CSV with InChIKey columns and NMR data as JCAMP-DX, so other researchers can parse spectra directly without vendor software. A physical chemistry group exports transient absorption data as ASCII CSV with a JSON metadata file using SMILES (a structure code, not a stable identifier) and InChIKey (a searchable identifier, not a structure code), so others can load the data and reproduce the analysis without proprietary software. A structural biology group releases a binding dataset as CSV with SMILES (structure code), InChIKey (searchable identifier), and PDB ID columns, so computational chemists can load ligands directly into docking software. A materials group maintains a synthesis log as JSON with structured composition and linked CIF file references, so other groups can parse the file automatically and merge it with existing databases.
Data and metadata must be richly described with accurate, relevant attributes so they can actually be reused. That means the metadata documents the full history of how the data was produced — how it was generated, processed, and calibrated. It should also meet domain-relevant community standards so it can be combined with other datasets directly. Data must also be released with a clear and accessible usage license so others know what they are allowed to do with it.
Examples A synthesis group deposits NMR, HRMS, and HPLC purity trace files on Zenodo with batch numbers and processing details from their ELN in the README, so another researcher can reproduce the spectra. A physical chemistry group publishes transient absorption data with pump wavelength, probe range, and kinetic model in the README, so a reviewer can load the raw matrix and test alternative models. A structural biology group deposits NMR titration data on Zenodo with buffer composition, pulse sequence, and software version in the README, so another group can reproduce the binding isotherm. A materials group publishes synthesis records and linked PXRD patterns on Zenodo with temperature profiles and calibration standards in the README, so a catalysis group can follow the same route and compare results directly.
§2
Research data passes through distinct stages from project planning to after publication. Use this section to explore the different stages and find helpful tools.
Click on a stage to explore.
At this stage you're scoping the project's data before any of it exists — searching existing literature and repositories for data to build on or compare against, then setting up the data ecosystem the project will run on for its full duration: drafting a data management plan, assigning roles, creating project folders on shared storage, choosing an ELN, setting up metadata templates, and drafting SOPs so the whole team works the same way from day one. It is recommended to consult a data specialist at this point to help set conventions that keep the data FAIR-compliant from the start. For the group member onboarding template, reach out to grico@chem.au.dk.
This is the stage where raw data gets generated — running experiments, writing scripts, and documenting methodology in your ELN as you go, capturing conditions, parameters, and run settings rather than reconstructing them later. You're following the SOPs and data management plan set up in Stage 1, filling in metadata templates so each dataset stays complete, and keeping files organized in the agreed folder structure on active storage so nothing gets lost mid-project. It's worth running the FAIR self-checklist periodically during this stage, so gaps get caught while they're still easy to fix.
Here you're turning raw outputs into results — running calculations, processing data with analysis scripts, and sharing draft figures with co-authors or collaborators. Every analysis step, parameter choice, and software version is captured as structured metadata — in the file header, a metadata file, or your ELN entry linking back to the file — so the results can be reproduced later, by the team or by your future self. As the analysis script and its intermediate results go through iterations, each version is recorded rather than overwritten — via the naming scheme's vN suffix or a tool like git. The derived datasets and intermediate files behind your conclusions are curated and kept linked back to the original raw data, rather than left as disconnected working files. Running the FAIR self-checklist again here confirms the analysis outputs are staying FAIR-compliant, not just the raw data.
At this stage the dataset moves from your control into the wider record — the dataset and its metadata are deposited in a trusted repository to get a persistent identifier (DOI), released under a license that states exactly how others may reuse it. The DOI gets added to your manuscript, and if release needs to wait — until after publication, or for IP reasons — an embargo delays it (for genuinely sensitive data, restricted access is used instead, since an embargo only delays release rather than controlling who gets access once it lifts). Methodology and supplementary materials go out alongside the data itself, so others can replicate or extend the work with confidence. See the repository table for where to deposit by data type. Once deposited, run the FAIR self-checklist one more time to confirm everything — the identifier, license, and access route — is actually in place. For the group member offboarding template, reach out to grico@chem.au.dk.
This is where you step back and decide what needs to survive long-term — raw data, scripts, key intermediate files, and documentation — separating it from temporary files and duplicates that don't. Verified copies move into long-term storage, set permanently read-only, distinct from the public repository deposit made in Stage 4: publishing already released a curated subset; archiving secures the complete underlying copy for long-term retention. If you're leaving AU or moving to a different group (end of PhD, postdoc, or contract), this is also when ELN ownership and access rights get handed over to your PI, before your account is deactivated — a data specialist can help with curating the collection, and IT support can help arrange the handover. For the group member offboarding template, reach out to grico@chem.au.dk.
Publication isn't the end of a dataset's life — this stage is about what happens to it afterward. It's recommended to keep track of dataset DOIs, including citing them in your own reference list (e.g. Author(s) (Year). Dataset title. Repository. doi.org/xx.xxxx/xxxxxxx). Most repositories (Zenodo, and other DataCite-based platforms) show download and citation counts directly on the dataset's page, if you want to see how others are using it. Repository records should be kept up to date if ownership of the data changes.
§3
A fast self-check for whether FAIR practices are actually happening, worth running periodically over the course of a project rather than only once — useful whether you're new to FAIR or confirming an existing DMP is being followed in practice. Once your data has a DOI, check how an external user — someone with no knowledge of your internal processes — would experience its FAIRness with F-UJI, which scores the dataset's metadata and landing page against the FAIR principles from that outside perspective.
§4
This tool includes content from the European Commission's Horizon Europe DMP template, with chemistry-specific guidance added where relevant. Check your funder's requirements first — they may require a different format.
Once completed, a DMP should be stored in a shared location so all collaborators can refer to it when necessary.
Click an item below to make it the anchor for the next folder/subfolder. The tree below is generated automatically — you can also edit it by hand.
Check your funder's open access policy before answering below — it may dictate the embargo length, license, or repository you're required to use, which affects where you can publish and how you handle the data.
Don't forget: Ask your department data manager to review this draft. Once complete, share it with all project collaborators so everyone understands the data management workflow.
§5
Tools, templates, storage guidance, repositories, and support contacts.
Use the filters below to narrow this list to the storage options that fit your project.
| Storage option | What it is | Best for | Cost (as of August 2026) | Compute |
|---|---|---|---|---|
| EMCC | AU-hosted HPC cluster for structural biology, with GPU workstations and specialist software (RELION, cryoSPARC, AlphaFold3) accessed remotely. | Cryo-EM and protein crystallography; molecular dynamics; AI/LLM; structural chemistry and biophysics — no commercial/industrial use; non-AU researchers need an active collaboration agreement with an AU faculty member. | Pilot: free. Storage Only: 8,000 DKK/yr + 4,000 DKK per extra 10 TB. CPU+Storage: 12,000 DKK/yr + 6,000 DKK per extra 10 TB. Full Project: 50,000 DKK/yr; extra storage priced on request. All excl. VAT | ✓ |
| ERDA | AU's file archive for open research data, accessed with your AU login and shareable read-only or read/write. | Open research data without personal or sensitive information — suitable for active use with modest data volumes during analysis, as well as datasets ready for sharing or long-term archival | Free | |
| GenomeDK | ISO 27001-certified shared HPC suitable for sensitive data, with remote-desktop or job-queue access. | Sensitive research data requiring GDPR compliance; compute-intensive work across all sciences; interactive analysis with GenomeDK Desktop | Storage 250 DKK/TB/yr. Optional backup 500 DKK/TB/yr. CPU 0.13 DKK/hr. GPU 6–20 DKK/hr. (AU Nat/Tech/Health billed internally.) | ✓ |
| Grendel | AU's communal compute cluster for research calculations, free for modest use and active work only — move finished results to long-term storage when the project ends. | General compute-intensive research; CPU and GPU calculations across sciences (the website lists no discipline-specific recommendations) — active/working storage only, not for archiving. | Free up to 5 TB / 800,000 files. Chemistry group account for modest compute; larger allocations can be arranged through a PI hardware contribution. | ✓ |
| O Drive | Shared folder on the AU network (appears as a drive letter), ordered via the AU service portal and accessed on the AU network or through VPN. | Sharing files and documents with colleagues and students; group data storage | ~650 or ~360 DKK/TB/yr, depending on server. Contact AU IT to confirm your group's rate. | |
| OneDrive | Cloud storage via your AU Microsoft 365 account that syncs across your devices automatically. | Personal files synced across devices; easy sharing with others | Free for AU affiliates (policy may change) | |
| SIF | Extra-secure storage for personal, patient-related, or grant-restricted research data, requiring two-factor login and a short security training. | Research data containing personal data or requiring extra protection — including IP, strategic, export-controlled, or audit-logged datasets — requires two-factor login and a short security training before use. | Free | |
| U Cloud | ISO 27001-certified cloud access to a supercomputer shared by SDU, AAU, and AU, for GDPR-compliant analysis of sensitive data or computations too demanding for a personal computer. | Computations too demanding for a personal computer; GDPR-compliant data analysis; sensitive data analyses; interactive work with customizable apps | Free for AU affiliates and students; Tier 1 pricing on request | ✓ |
| ELN | Description | Recommended for | Pricing |
|---|---|---|---|
| AU Lab Notebook | General-purpose university ELN for everyday documentation. | All chemistry groups — standard option | Free for AU affiliates (institutional license) |
| AU E Lab Journal - Sciformation | University-hosted ELN; integrated with AU login and standard data exports. | Organic / synthetic chemistry | Free for AU affiliates (institutional license) |
| Physical or handwritten notebook | Traditional bound notebook. Use only if an ELN is not feasible — digitize entries when sharing or archiving. | Last resort | Free (materials cost only) |
Not sure what ELN to use? NFDI4Chem's Choose the right ELN guide can help, if the AU tools above don't cover your workflow.
Metadata must always be as structured as possible — predefined fields filled the same way for every run, not free text. Keep it in one location close to the data (file header, a metadata file in the same folder, or an ELN entry linking to the file), and agree a file naming scheme with your group, e.g. YYYYMMDD_SampleID_Technique_Operator_vN.ext.
How to determine what metadata to record
| Data type | Typical equipment | Key metadata fields |
|---|---|---|
| AFM / SPM / scanning probe microscopy | Bruker Dimension Icon, Asylum Cypher, JPK NanoWizard, STM | Sample ID · Date · Operator / Person responsible · Collaborators (other contributors, if any) · SOP reference / version · SOP parameter overrides / deviations (if any) · Instrument model · Imaging mode (contact, tapping, PeakForce, STM) · Cantilever / tip type and spring constant · Scan size and resolution (pixels) · Scan rate · Setpoint / feedback gains · Environment (air, liquid, vacuum) · Sample mounting / substrate · Also record: Tip radius of curvature (if characterized) · Cantilever calibration method (thermal tune, Sader) · Z-piezo calibration date · Software version and file format (e.g., .ibw, .spm, .nid) · Flattening / plane-fit processing steps applied |
| BET surface area and porosimetry | Quantachrome Autosorb, Micromeritics Tristar / ASAP, 3Flex | Sample ID · Date · Operator / Person responsible · Collaborators (other contributors, if any) · SOP reference / version · SOP parameter overrides / deviations (if any) · Instrument model · Adsorbate (N₂, Ar, Kr, CO₂) · Outgas temperature / time · BET linear range (P/P₀) · Surface area (m² g⁻¹) · Total pore volume (cm³ g⁻¹) · Pore size distribution method (BJH, NLDFT, QSDFT) · Sample mass · Linked synthesis / PXRD data · Also record: Outgas verification (mass loss or backfill check) · Equilibration criteria (time or pressure stability) · BET linearity check / C-value justification · Pore size model assumptions (cylindrical slit, etc.) · Method file / measurement script · Software version · Calibration standard (reference material) and date |
| Catalysis / reaction kinetics data | Catalytic reactor, chemisorption analyzer, TPR / TPD setup | Sample ID · Date · Operator / Person responsible · Collaborators (other contributors, if any) · SOP reference / version · SOP parameter overrides / deviations (if any) · Catalyst identity / support / loading · Reaction conditions (temperature, pressure, flow, reagent) · Conversion / yield · Linked surface-analysis data (XPS, BET) · Also record: Pretreatment conditions (reduction, oxidation, degassing temperature) · Metal dispersion from chemisorption · Temperature ramp script / gas-switching protocol · Method file version · Instrument calibration standard and date |
| Chemoinformatics / QSAR / predictive models | Workstation, RDKit / scikit-learn / TensorFlow / PyTorch environment | Model name / version · Model type (QSAR, docking, generative, classification, regression) · Training dataset source and size · Descriptor / featurization method · Algorithm / architecture · Hyperparameters · Performance metrics (R², RMSE, AUC-ROC, etc.) · Validation strategy · Chemical space coverage · Date · Person responsible · Also record: Train / validation / test split and random seed · Applicability domain definition · Software versions (RDKit, scikit-learn, etc.) · Model serialization format · Prediction confidence / uncertainty method · Linked experimental validation dataset · Preprocessing pipeline version · Collaborators (other contributors, if any) · Pipeline/protocol version (distinct from code commit hash) |
| Chromatography (HPLC, GC, LC) | HPLC / UHPLC, GC / GC×GC, capillary electrophoresis (CE), ion chromatograph | Sample ID · Date · Operator / Person responsible · Collaborators (other contributors, if any) · SOP reference / version · SOP parameter overrides / deviations (if any) · Column (stationary phase, dimensions, batch) · Mobile phase / carrier gas · Flow rate / temperature program · Detector type (UV, RI, ECD, FID) · Calibration (standards, retention index) · Injection conditions · File format · Linked mass-spectrometry files · Also record: Equilibration time and conditioning protocol before first injection · Method file / acquisition sequence · Integration parameters file (not just the report) · Column cleaning / regeneration log · Method version · Chromatography data system name and version (e.g. Chromeleon, Empower) |
| Circular dichroism (CD) spectroscopy | Jasco J-1500, Applied Photophysics Chirascan, Aviv | Sample ID · Date · Operator / Person responsible · Collaborators (other contributors, if any) · SOP reference / version · SOP parameter overrides / deviations (if any) · Instrument model · Wavelength range (nm) · Scan speed / bandwidth · Path length (mm) · Temperature · Buffer / solvent pH · Concentration · Baseline correction · NMR / crystal structure reference for absolute configuration · Also record: Instrument calibration standard (e.g., ammonium d-10-camphorsulfonate) and date · Cell path length verification · Baseline buffer spectrum (stored separately) · Protein concentration method (A280, BCA, etc.) · Multiple scan averaging count · Analysis software and version (e.g. Spectra Manager, Pro-Data) · Method file version |
| Code / analysis scripts | Jupyter server, Python / MATLAB environment | Language / version · Dependencies and versions · Input data references · Expected output · Execution instructions · Person responsible / Author · Collaborators (other contributors, if any) · Date · License · Repository URL (GitHub) · Zenodo DOI (if archived) · Linked physical protocol (if this script implements or replaces a manual procedure) · Also record: Random seeds used for stochastic steps · conda env export or requirements.txt with exact versions · Relative vs absolute paths assumed · Test dataset and expected output for verification · Compute hardware / GPU model used · Git commit hash of the exact analysis version · Documentation (README, inline comments/docstrings) · Code review status · Test coverage / unit tests |
| Computational chemistry | HPC cluster (Grendel, GenomeDK), Gaussian / ORCA / VASP server | Software name / version · Person responsible · Collaborators (other contributors, if any) · Method / functional / basis set · Solvent model · Geometry optimization status · Calculation date · Input parameters (k‑points, cut‑off, dispersion) · Hardware / cluster used · Linked experimental data DOI · Also record: Initial geometry file or source (from CIF, SMILES, or previous calculation) · Convergence criteria and SCF cycle count · Exact dispersion version (D3, D4, etc.) and parameters · Memory / walltime requested · Checkpoint / restart files from long jobs · Methodology scripts (setup, submission, post-processing) · Git commit or input file version of the calculation setup |
| Computational models and simulation data | HPC cluster (Grendel, GenomeDK), workstation, GROMACS / AMBER / LAMMPS / VASP environment | Model / simulation ID · Simulation type (MD, DFT, MC, QM/MM) · Software / version · Force field / functional / basis set · System description (atoms, unit cells, box size) · Temperature / pressure · Ensemble / boundary conditions · Simulation length / timestep · Coordinate / topology file references · Date · Person responsible · Collaborators (other contributors, if any) · Linked experimental validation DOI · Also record: Equilibration protocol · Electrostatics method (PME, Ewald) and cutoff · Replica / ensemble member IDs · Random seed or deterministic seed · Convergence criteria and cycle count · Analysis scripts and versions · Trajectory format and compression · Energy averages and error estimates |
| Crystallography (inorganic / materials) | Powder X-ray diffractometer, single-crystal diffractometer, electron diffraction | Chemical formula · Person responsible · Collaborators (other contributors, if any) · SOP reference / version · SOP parameter overrides / deviations (if any) · Space group · Unit cell parameters · Temperature · Radiation source · Deposition number (ICSD) · R‑factors · Phase purity notes · Publication DOI · Linked synthesis batch / sample source · Also record: Absorption correction method and parameters · Twin law (if present) · Radiation damage assessment · Sample mounting method (capillary, loop, etc.) · Refinement software and version (e.g. SHELX, Olex2, GSAS-II) · Instrument calibration standard and date · Refinement log / model iteration history · Mol file with 3D coordinates (alongside CIF) · SMILES/InChI are not reliable identifiers for extended inorganic solids — use CIF and composition data instead |
| Crystallography (organic / metal‑organic) | Single-crystal X-ray diffractometer (Mo / Cu sealed tube, microfocus) | Chemical formula · Person responsible · Collaborators (other contributors, if any) · SOP reference / version · SOP parameter overrides / deviations (if any) · Space group · Unit cell parameters (a, b, c, α, β, γ) · Temperature · Radiation source / wavelength · R‑factors (R1, wR2) · GOF · Flack parameter (if chiral) · Disorder / solvate description · CSD deposition number · Publication DOI · Linked synthesis batch / sample source · Also record: Hydrogen treatment method (riding, free, constrained) · Restraints / constraints applied (and rationale) · Solvent mask parameters · Scale factor and extinction coefficient · Refinement software and version (e.g. SHELX, Olex2) · Instrument calibration standard and date · Data reduction / integration log file · Refinement model version / iteration notes · Mol file with 3D coordinates (alongside CIF) · SMILES/InChI have known limitations for organometallic structures — verify against the CIF, don't rely on them alone |
| Curated datasets / literature compilations | Reference manager (Zotero, EndNote), spreadsheet, database, data extraction pipeline | Dataset name / version · Compilation date · Curator / Person responsible · Collaborators (other contributors, if any) · Source scope (databases, journals, years) · Search strategy / query strings · Inclusion / exclusion criteria · Data fields extracted · Original DOIs or accession numbers · Transformation / normalization steps · File format · Also record: Records per source · Missing data handling · Unit conversions applied · Quality flags for uncertain values · Extraction protocol / script version · Version control for the dataset · Date of last refresh |
| Dynamic light scattering (DLS) | Malvern Zetasizer, Brookhaven NanoBrook, Wyatt DynaPro | Sample ID · Date · Operator / Person responsible · Collaborators (other contributors, if any) · SOP reference / version · SOP parameter overrides / deviations (if any) · Instrument model · Scattering angle (°) · Solvent refractive index · Viscosity (cP) · Temperature · Count rate / attenuator · Hydrodynamic diameter (nm) · Polydispersity index (PDI) · Number of acquisitions · Linked TEM / AFM data · Also record: Equilibration time before measurement · Cuvette cleanliness verification · Filtration / centrifugation details · Viscosity value source (not just assumed water) · Dust rejection / attenuator auto-selection log · Data analysis model (cumulants, CONTIN, etc.) · Analysis software version |
| Electrochemistry | Gamry / Autolab potentiostat, rotating disk electrode, impedance analyzer, battery cycler | Sample ID · Date · Operator / Person responsible · Collaborators (other contributors, if any) · SOP reference / version · SOP parameter overrides / deviations (if any) · Instrument model / software version · Electrode materials / preparation · Electrolyte composition / concentration · Reference electrode type · Scan rate / sweep direction / frequency range · Applied potential / current range · Temperature · Calibration standard · Cell geometry / separator · Linked structural data · Also record: Electrode polishing / activation protocol · Solution degassing method and duration · IR drop compensation settings and percentage · Counter electrode material / surface area · Reference electrode filling solution and bridge · Method file version / sequence script |
| Elemental analysis (CHN/CHNS combustion) | Elemental analyzer (e.g. Vario EL cube, Elementar, PerkinElmer 2400 Series II) | Sample ID · Compound name and formula · Date · Operator / Person responsible · Collaborators (other contributors, if any) · SOP reference / version · SOP parameter overrides / deviations (if any) · Instrument model · Sample mass · Combustion temperature · Theoretical vs. found %C/H/N/S · Calibration standard (e.g. acetanilide, sulfanilamide) and date · Also record: Furnace conditioning / blank run · Catalyst bed condition · Replicate count and reproducibility · Software version · Linked synthesis batch / sample source |
| Environmental / atmospheric data | Weather station, gas monitor, particle counter (CPC, OPC), AAS, ICP-MS, GC, spectrophotometer | Location / coordinates · Date / time / duration · Person responsible / Operator · Collaborators (other contributors, if any) · SOP reference / version · SOP parameter overrides / deviations (if any) · Instrument / sensor ID · Calibration date · Sampling protocol · Ambient conditions (weather, RH, temperature, pressure) · Sampling height / depth · Quality flags / uncertainty · Also record: Sensor drift correction applied · Calibration gas batch / certificate · Inlet filter change dates · Data logger configuration file / sampling interval · Blank / zero-air measurements · Sampling log / field notes version |
| EPR / ESR spectroscopy | Pulsed EPR spectrometer (with DNP capability, iNANO) | Sample ID · Date · Operator / Person responsible · Collaborators (other contributors, if any) · SOP reference / version · SOP parameter overrides / deviations (if any) · Instrument · Microwave frequency / power · Magnetic field range / g-factor · Temperature · Modulation amplitude · Sample preparation (paramagnetic dopant, spin trap) · Reference standard · Linked NMR data · Also record: Modulation frequency · Cavity Q-factor · Microwave power saturation curve (to confirm linear regime) · Field sweep calibration standard and date · Receiver phase setting · Pulse sequence version or filename · Acquisition/analysis software and version (e.g. Xepr, EasySpin) |
| Femtosecond / ultrafast spectroscopy | Ti:sapphire amplifier + OPA, transient absorption spectrometer, fluorescence upconversion setup | Sample ID · Date · Operator / Person responsible · Collaborators (other contributors, if any) · SOP reference / version · SOP parameter overrides / deviations (if any) · Pump wavelength / pulse energy / pulse duration · Probe range · Polarization geometry (magic angle, parallel, perpendicular) · Sample concentration / optical density · Solvent · Temperature · Time-delay range and step size · Also record: Chirp correction method · Instrument response function (IRF) width · Global / target analysis model and software (e.g., Glotaran) · Reference / solvent-only background subtraction · Repetition rate and average power at sample · Time-zero calibration standard and date |
| General / mixed | Varies by experiment — state the instrument in the metadata | Data type description · Date collected · Person responsible · Collaborators (other contributors, if any) · SOP / protocol reference · SOP parameter overrides / deviations (if any) · File format / version · Software / instrument used · Context / related datasets · Also record: Sampling rate / frequency settings · Trigger / threshold configuration · Any custom method / protocol script · Calibration drift check |
| IR / Raman spectroscopy | FTIR spectrometer, Raman spectrometer | Sample ID · Date · Operator / Person responsible · Collaborators (other contributors, if any) · SOP reference / version · SOP parameter overrides / deviations (if any) · Instrument model · Resolution / spectral range · Sample preparation (mull, pellet, ATR crystal) · Laser wavelength (Raman) · Power (Raman) · Linked structural data · Also record: Apodization function (e.g., Happ-Genzel, Blackman-Harris) · Phase correction method · Number of co-additions / scans · Detector gain / amplification setting · Purge gas flow rate (FTIR) · ATR correction factors applied · Method file version · Wavenumber calibration standard (e.g. polystyrene) and date |
| Isothermal titration calorimetry (ITC) and differential scanning calorimetry (DSC) | MicroCal / Malvern ITC, TA Instruments NanoDSC, PerkinElmer DSC | Sample ID · Date · Operator / Person responsible · Collaborators (other contributors, if any) · SOP reference / version · SOP parameter overrides / deviations (if any) · Instrument model · Cell temperature · Reference cell contents · Titrant / titrand concentrations · Injection volume / number of injections · Stirring speed · Reference power · Binding constant (Ka/Kd) · Enthalpy change (ΔH) · Entropy change (ΔS) · Stoichiometry (N) · Baseline correction method · Linked NMR / crystallography data · Also record: Cell cleaning between runs (protocol, rinses) · Reference buffer matched to sample (dialysis from same stock) · Power compensation / feedback mode settings · Repeat experiment count and reproducibility · Analysis script (model, fitting software, origin file) · Software version and initial guess values · Calibration standard (electrical/chemical) and date |
| Kinetic / thermodynamic data | Stopped-flow spectrometer, calorimeter, spectrophotometer with temperature control | Sample ID · Date · Operator / Person responsible · Collaborators (other contributors, if any) · SOP reference / version · SOP parameter overrides / deviations (if any) · Reaction / process studied · Temperature(s) · Concentration range · Solvent / buffer · Method (UV-Vis, fluorescence, calorimetry) · Rate constants / equilibrium constants derived · Fitting model used · Also record: Number of replicate runs and error propagation method · Instrument dead time (stopped-flow) · Data-fitting software and version · Raw trace files linked separately from fitted parameters · Assumptions in kinetic model (order, mechanism) |
| Lab notebooks / ELN entries | ELN (AU Sciformation, AU Lab Notebook, or equivalent), scanned paper notebook | Entry ID / page reference · Date · Person responsible · Collaborators (other contributors, if any) · Experiment title / objective · Linked raw data files (hard-linked, not just described) · Reagents and quantities used · Procedure summary · Observations · Also record: Digitization date and method for any handwritten pages · Witness / co-signature if required for IP purposes · Version history if entry was edited after initial recording · Cross-references to related entries or prior experiments |
| Liquid-state NMR | 950 MHz cryoprobe, 700 MHz TXI probe (Bruker), 500 MHz liquid-state (Bruker, with 31P probe), 1T benchtop (Magritek), 900 MHz equivalent | Sample ID / compound name · Date · Frequency (MHz) / spectrometer · Probe type (TXI, cryo, broadband) · Solvent · Temperature · Pulse sequence · Number of scans · Receiver gain · Spectral width · Referencing standard · Concentration · Operator · Collaborators (other contributors, if any) · SOP reference / version · SOP parameter overrides / deviations (if any) · Linked structural data (InChI, CIF) · Also record: Processing software and version (e.g. TopSpin, MestReNova) · Shimming protocol and final shim values · Lock power and gain settings · 90° pulse width (calibrated, not nominal) · Receiver phase (0°, 90°, etc.) · Digital filter / oversampling settings · Pulse power levels for each channel · Experiment duration / duty cycle |
| Mass spectrometry | ESI-MS, GC-MS, LC-MS, MALDI-MS | Sample ID / compound name · Date · Operator / Person responsible · Collaborators (other contributors, if any) · SOP reference / version · SOP parameter overrides / deviations (if any) · Ionization mode · Mass range · Resolution · Calibration standard · Solvent / matrix (MALDI) · Linked structural data (InChI, CIF) · Also record: Source temperature · Cone / skimmer / transfer capillary voltage · Nebulizer / drying gas flow rates · Tune / calibration method version and date · Collision energy (MS/MS) · Desolvation temperature · Data processing software and version (e.g. Xcalibur, MassLynx, MassHunter) |
| Methodology / protocol records | ELN, document repository, SOP management system, shared drive | Protocol name · Version · Date · Author / Person responsible · Collaborators (other contributors, if any) · Scope / purpose · Equipment required · Reagents / materials · Step-by-step procedure · Safety considerations · Quality control checks · Linked datasets / results · Physical vs digital execution (manual, automated, or hybrid) · Linked digital counterpart (analysis script or tool implementing this protocol, if any) · Also record: Rationale for parameter choices · Deviation log · Review and approval history · Training requirements · Calibration prerequisites · Reference to original literature · Protocol file format |
| New method or technology development | Varies — prototype instrument, custom setup, novel synthesis protocol | Project / method name · Date · Stage (concept, prototype, validation, deployment) · Lead and team members · Version / revision · Design rationale and hypothesis · Technical specifications (hardware, materials) · Test conditions · Benchmark / validation standard · Comparison to existing method · Safety assessment · SOP draft version (if being established) · Linked digital counterpart (new software/tool, if one accompanies this method — see "New software / computational tool development") · Linked datasets (earlier iterations, validation runs, negative results) · Also record: Failed iterations and negative results · Hardware dependencies and versions · Instrument modifications made during development · Environmental conditions during testing · Documentation drafts and revision history · Budget / procurement references · IP or patent considerations (if applicable) · Design document version |
| New software / computational tool development | Varies — new computational pipeline, algorithm, model, or analysis tool | Project / tool name · Date · Stage (concept, prototype, validation, deployment) · Lead and team members · Version / revision · Design rationale and hypothesis · Language / framework · Dependencies and versions · Benchmark / validation standard · Comparison to existing method or tool · Repository URL · License · Linked physical counterpart (if this automates or replaces a manual method — see "New method or technology development") · Also record: Failed iterations and negative results · Test dataset and expected output for verification · Documentation drafts and revision history · Code review status · IP or patent considerations (if applicable) · Git commit hash of the version described |
| Optical & electron microscopy | Optical microscope (brightfield / fluorescence), confocal (single-photon counting — Luminosa), super-resolution (SIM — N-SIM; TIRF — MicroMirror), SEM, TEM, AFM, STED, STORM | Sample ID · Date · Operator / Person responsible · Collaborators (other contributors, if any) · SOP reference / version · SOP parameter overrides / deviations (if any) · Microscope / objective / magnification · Excitation / emission wavelengths · Pixel size / scale bar · Acquisition settings (dwell time, gain, binning, photon-counting mode, SIM reconstruction algorithm) · Sample preparation · Channel description · Linked structural data · Also record: Immunostaining / labeling protocol and antibody concentrations · Wash buffer sequence · Bleach correction method · Nyquist sampling check / pixel size justification · Flat-field / dark-current reference images · Deconvolution / reconstruction parameters file · Image analysis pipeline / script version |
| Photoluminescence and phosphorescence spectroscopy | Edinburgh Instruments FLS1000, Horiba Fluorolog, PerkinElmer LS-55 | Sample ID · Date · Operator / Person responsible · Collaborators (other contributors, if any) · SOP reference / version · SOP parameter overrides / deviations (if any) · Instrument model · Excitation wavelength / source power · Emission wavelength range · Slit widths (excitation / emission) · Time-resolved mode (TCSPC, multi-channel scaling) · Lifetime fitting model (mono-, bi-, tri-exponential) · Quantum yield reference standard · Solvent / matrix · Temperature · Linked UV-Vis / structural data · Also record: Detector response correction file · Spectral correction file · Polarization settings (magic angle, etc.) · Integration time per point · Reference standard concentration and absorbance · Delay time (for phosphorescence) · Repetition rate · Method file version · Detector/wavelength calibration date |
| Polymer / soft matter data | GPC / SEC, rheometer, DSC, DLS | Sample ID · Date · Operator / Person responsible · Collaborators (other contributors, if any) · SOP reference / version · SOP parameter overrides / deviations (if any) · Polymer identity / monomer composition · Molecular weight (Mn, Mw, Đ) and method · Eluent / mobile phase and calibration standard · Sample concentration · Column type (for GPC/SEC) · Thermal / mechanical history · Also record: Detector configuration (RI, UV, light scattering, viscometry) · dn/dc value used · Column calibration curve reference · Solvent purity / filtration method · Software version for molecular weight calculation |
| Protein / biomolecular structures | X-ray diffractometer, synchrotron beamline, NMR spectrometer, cryo-EM | Protein name / organism · Person responsible · Collaborators (other contributors, if any) · SOP reference / version · SOP parameter overrides / deviations (if any) · Expression system · Purification protocol · PDB ID · Resolution · R‑work / R‑free · Crystallization / sample conditions · Ligands / cofactors · Isotope labeling · Deposition date · Also record: Crystallization screen identity and well number · Cryoprotectant composition and soaking time · Data collection strategy file (rotation, exposure, wedges) · Beamline log / detector calibration file · Refinement restraints and TLS group definition · Data processing pipeline version (e.g., XDS, MOSFLM, RELION version) |
| Reaction calorimetry | Mettler Toledo RC1, HEL chemSCAN / Simular, Systag Calo2310 | Sample ID · Date · Operator / Person responsible · Collaborators (other contributors, if any) · SOP reference / version · SOP parameter overrides / deviations (if any) · Reactor type / volume · Reagent masses / volumes / flow rates · Temperature setpoint / jacket temperature · Stirring speed / power · Reflux / condenser settings · Heat flow (W) · Cumulative heat (kJ) · Heat transfer coefficient (UA) · Specific heat of reaction mixture · Calibration standard · Safety notes (max T, pressure venting) · Also record: Baseline stability test before reaction start · Heat-loss calibration (calibration heater, electrical) · Feed-pump calibration and flow verification · Cooling/heating duty cycle log · Reactor cleaning / passivation between runs · Control script / recipe file · Software version and recipe revision number |
| Reagent / sample inventory | Inventory management system, spreadsheet, ELN sample register | Compound / reagent name · CAS number · Supplier / lot number · Purity / grade · Storage location and conditions · Date received · Person responsible · Collaborators (other contributors, if any) · Hazard classification (GHS) · Quantity on hand · Expiry / re-test date · Also record: Safety data sheet (SDS) reference or link · Container type · Opened date · Disposal record when consumed or discarded · Linked synthesis batch or experiment IDs where used |
| Rheology and viscometry | TA Instruments AR-G2 / Discovery HR, Anton Paar MCR, Malvern Kinexus, benchtop viscometer | Sample ID · Date · Operator / Person responsible · Collaborators (other contributors, if any) · SOP reference / version · SOP parameter overrides / deviations (if any) · Instrument model / geometry (cone-plate, parallel plate, capillary) · Gap / diameter · Shear rate range · Stress / strain amplitude (oscillatory) · Frequency (oscillatory) · Temperature program · Solvent / sample concentration · Viscosity (Pa·s) · Storage and loss moduli (G′, G″) · Yield stress · Linked synthesis / DLS data · Also record: Sample loading and trimming procedure · Solvent trap / inert atmosphere settings · Thermal history (pre-shear, annealing) · Edge effects correction · Instrument inertia correction file · Measurement protocol script · Software version |
| Scattering / diffraction (SAXS, PDF, synchrotron) | Synchrotron SAXS / WAXS beamline, lab SAXS, lab XRD, neutron diffractometer | Sample ID · Person responsible · Collaborators (other contributors, if any) · SOP reference / version · SOP parameter overrides / deviations (if any) · Facility / beamline · Date · Beam energy / flux · Temperature / pressure / pH · Exposure time · Calibration standard · Sample preparation protocol · Background subtraction method · Linked structural model (CIF, PDB) · Also record: Sample thickness / capillary diameter · Beam size at sample position · Detector mask file / dead pixels · Transmission measurement · Sample-to-detector distance calibration · Reduction / analysis software version (e.g., Fit2D, SasView, PDFgui) |
| Single-molecule / single-particle spectroscopy | TIRF microscope, confocal single-molecule setup, EMCCD / SPAD detector | Sample ID · Date · Operator / Person responsible · Collaborators (other contributors, if any) · SOP reference / version · SOP parameter overrides / deviations (if any) · Excitation wavelength(s) and power · Objective (NA, magnification) · Detector model and gain · Frame rate / integration time · Buffer / imaging medium composition · Immobilization strategy (surface chemistry) · Number of molecules / traces analyzed · Also record: Photobleaching correction method · Background subtraction approach · Localization / tracking algorithm and software version · Point-spread-function fitting model · Filter sets used (excitation/emission/dichroic) · Pixel size / stage calibration standard and date |
| Solid-state NMR (MAS / static / HR-MAS) | 950 MHz MAS probes 1.3–4mm (bio/materials), 700 MHz 1.3–4mm MAS + HR-MAS + static, 600 MHz / 400 MHz / 300 MHz solid materials (MAS, static), Bruker instruments | Sample ID · Date · Operator / Person responsible · Collaborators (other contributors, if any) · SOP reference / version · SOP parameter overrides / deviations (if any) · Frequency (MHz) / spectrometer · Probe type and rotor diameter · MAS frequency (spin rate, kHz) · Temperature · Pulse sequence / decoupling · Number of scans · Referencing standard (adamantane, secondary) · Packing / rotor preparation · Phase / material composition · Linked powder diffraction (XRD / PDF) · Linked structure (CIF) · Also record: Tuning / matching values · Recoupling conditions (e.g., RF field for REDOR) · Decoupling field strength (γB₁/2π in kHz) · Recycle delay and justification (T₁ check) · Rotor packing procedure (loose vs tight) · Magic angle setting verification · Pulse sequence file version / name · Processing software and version (e.g. TopSpin, DMFit) |
| SQUID magnetometry and magnetic susceptibility | Quantum Design MPMS (2–300 K, up to 7 T), VSM | Sample ID · Date · Operator / Person responsible · Collaborators (other contributors, if any) · SOP reference / version · SOP parameter overrides / deviations (if any) · Instrument model · Temperature range / step · Magnetic field range (T) · Sample mass / number of spins · Diamagnetic correction (Pascal constants / blank) · Sample holder / capsule type · Magnetization (emu) · Magnetic susceptibility · Field-cooled vs zero-field-cooled protocol · Linked crystal structure (CIF) · Also record: Empty capsule / sample holder subtraction measurement · T-zero (temperature offset) calibration · Field sweep rate / settle time · Vibration isolation check · Sample orientation relative to field axis · Data correction script / χmol calculation method · Correction script version / revision |
| Surface analysis (SEM, XPS, LEIS) | SEM / XPS / LEIS spectrometer | Sample ID · Date · Operator / Person responsible · Collaborators (other contributors, if any) · SOP reference / version · SOP parameter overrides / deviations (if any) · Instrument model · Vacuum level (surface techniques) · Source energy / analyzer mode (XPS: Al Kα / Mg Kα, LEIS: ion beam) · Scan area / resolution · Surface composition / binding energies · Pass energy · Charge correction method · Also record: Charge reference standard (adventitious carbon, Au) · Surface area from BET of same batch · Method file version |
| Synchrotron / X-ray absorption (XAS, XES, MAX IV) | Synchrotron beamline (MAX IV, ESRF, DESY), XAS/XES spectrometer | Sample ID · Date · Operator / Person responsible · Collaborators (other contributors, if any) · SOP reference / version · SOP parameter overrides / deviations (if any) · Facility / beamline · Beamtime proposal number · Edge measured (K, L) and element · Beam energy / flux · Sample preparation (pellet, thin film, solution) · Temperature · Reference foil used for energy calibration · Also record: Detector configuration (transmission, fluorescence) · Monochromator crystal type · Data reduction / EXAFS fitting software (e.g., Athena/Artemis, Demeter) · Number of scans averaged · Beam damage assessment / dose monitoring |
| Synthesis / reaction data | Glovebox, fumehood, standard glassware setup, microwave reactor, autoclave, ChemDraw / MarvinSketch (SMILES/InChI generation) | Compound name and formula · InChI / InChIKey / SMILES · Date · Person responsible · Collaborators (other contributors, if any) · SOP reference / version · SOP parameter overrides / deviations (if any) · Reagents with purity/source · Solvents · Conditions (temperature, pressure, time, atmosphere) · Yield · Linked characterization data · ELN page · Also record: Exact workup and purification procedure (extraction, washes, drying agent) · Batch / lot numbers of all reagents · Glovebox atmosphere readings (O₂, H₂O in ppm) · Order of addition and rate of addition · Reaction monitoring method (TLC, in situ IR) · Scale-up or scale-down notes · Protocol version / revision date · Reaction identifier (RInChI/RInChIKey, if your ELN supports it) · Record InChI alongside SMILES — SMILES output isn't guaranteed identical across software, InChI is the stable identifier |
| Thermal analysis (DSC, TGA, DTA) | DSC / TGA / STA instrument, DTA furnace, thermomechanical analyser | Sample ID · Date · Operator / Person responsible · Collaborators (other contributors, if any) · SOP reference / version · SOP parameter overrides / deviations (if any) · Instrument model · Temperature program (rate, range, atmosphere) · Purge gas / flow rate · Sample mass / pan type · Calibration standard (melting point, Curie point) · Baseline run reference · Sample composition / purity · Glass transition / melting / decomposition temperatures · Also record: Baseline subtraction method and software parameters · Calibration standard certificate / batch · Purge gas purity and supplier · Pan closure type (hermetic, sealed, pinhole, open) · Sample thermal history (drying, pre-treatment) · Method file / temperature program script · Software version used for data analysis |
| Transient absorption / time-resolved spectroscopy | HELIOS (Ultrafast Systems), TA-100, pump–probe setup | Sample ID · Date · Operator / Person responsible · Collaborators (other contributors, if any) · SOP reference / version · SOP parameter overrides / deviations (if any) · Pump wavelength / power / FWHM · Probe range / source · Optical path length / cuvette material · Sample concentration · Solvent / flow conditions · Time delay range · Kinetic model / fitting function · Instrument response function (IRF) · Linked steady-state UV-Vis / fluorescence data · Also record: Chirp correction file / group velocity dispersion curve · Magic-angle polarization settings (54.7°) · Scattered light subtraction method · Probe reference spectrum normalization · Sample degradation check during acquisition · Fitting script (initial guesses, constraints, residuals) · Script version / git commit · Time-zero / chirp calibration standard and date |
| UV-Vis, Raman, and fluorescence spectroscopy | UV-Vis spectrophotometer, Raman spectrometer, fluorimeter, CD spectrometer, stopped-flow / T-jump | Sample ID · Date · Operator / Person responsible · Collaborators (other contributors, if any) · SOP reference / version · SOP parameter overrides / deviations (if any) · Instrument model · Wavelength range / excitation-emission · Scan speed / resolution · Bandpass / slit width · Solvent / buffer · Path length · Temperature · Calibration standard (reference dye, solvent blank) · Linked structural data · Also record: Blank correction details (buffer vs solvent blank) · Dark current subtraction · Emission cutoff filter used · Instrument response correction file · Photomultiplier / detector voltage setting · Integration time / dwell time per point · Method file version |
| X-ray diffraction / powder XRD | Bruker D8 Advance, PANalytical Empyrean, lab powder diffractometer | Sample ID · Date · Operator / Person responsible · Collaborators (other contributors, if any) · SOP reference / version · SOP parameter overrides / deviations (if any) · Radiation source (Cu Kα, Mo Kα) · 2θ range and step size · Scan speed / count time per step · Sample holder type (zero-background, capillary) · Temperature · Phase identification / reference pattern (PDF number) · Also record: Instrument calibration standard (e.g., NIST SRM 660) · Rietveld refinement software and version, if used · Background model and peak-fitting parameters · Preferred orientation corrections applied · Raw pattern file format (.raw, .xy, .xrdml) · Linked synthesis batch / sample source |
| X-ray microscopy / micro-CT (Xradia, VivaCT) | Xradia Ultra / Versa, VivaCT, lab micro-CT, synchrotron nano-CT | Sample ID · Date · Operator / Person responsible · Collaborators (other contributors, if any) · SOP reference / version · SOP parameter overrides / deviations (if any) · Instrument / source (Xradia, VivaCT) · Voltage / power · Filter / optic used · Pixel size / voxel size · Number of projections / exposure time per projection · Rotation range / step size · Physical sample preparation (mounting, coating, sectioning, drying, embedding) · Sample mount / environment (in situ cell, furnace, stage temperature) · Reconstruction parameters (algorithm, ring-artifact correction, beam-hardening correction) · Calibration standard · Linked lab-book entry · Also record: Center offset / rotation axis alignment value · Binning / camera gain settings · Phase vs absorption contrast mode · Flat-field / dark-field reference images · Sample drift correction during scan · Reconstruction script / command-line parameters · Reconstruction software version |
Not sure which ontology or controlled vocabulary to use for a field? NFDI4Chem's Terminology Service lets you browse and search 18 curated chemistry ontologies (including ChEBI and ChMO) to find the right term.
Looking for the community metadata standard or file format for a data type? FAIRsharing is a curated registry of metadata standards, file formats, databases, and data policies you can search by discipline.
Always record the identifier in your ELN. The identifier is the permanent link between your lab record and the published dataset.
| Data type | Where to deposit | What you receive | Formats |
|---|---|---|---|
| Chromatography (HPLC, GC, LC), electrochemistry, elemental analysis, EPR / ESR, IR spectroscopy, surface analysis, thermal analysis (DSC, TGA, DTA), UV-Vis / Raman / fluorescence, X-ray microscopy / micro-CT, general / mixed | Zenodo | DOI on release | Any format |
| Code / analysis scripts | GitHub → Zenodo | DOI per release | Any format |
| Computational chemistry | ioChem-BD, NOMAD, Materials Cloud, or Zenodo | DOI | CML (ioChem-BD); VASP, QE, CP2K, etc. (NOMAD); AiiDA archives (Materials Cloud); any format (Zenodo) |
| Crystal structures — free deposit, no CSD/ICSD license required (organic, inorganic, or metal-organic) | Joint CCDC/FIZ Access Structures Service | CCDC deposition number and DOI | CIF |
| Crystallography (organic / metal-organic) | CSD | CSD # and DOI | CIF, SHELX |
| Environmental / atmospheric data | PANGAEA | DOI | Tabular, netCDF, various environmental formats |
| Enzyme kinetics / functional enzymology data | STRENDA DB | DOI | EnzymeML (in development) |
| General / multidisciplinary research data | Figshare | DOI | Any format; 20 GB per-file limit on free accounts (institutional Figshare accounts raise this to 5 TB) |
| General / multidisciplinary research data (EU-specific alternative) | EUDAT B2SHARE | Persistent identifier (handle/DOI via Invenio RDM) | Any format |
| Liquid-state & solid-state NMR | Zenodo, nmrXiv, or BMRB | DOI or repo ID | Any format (Zenodo); Bruker / JEOL / NMReDATA (nmrXiv); NMR-STAR (BMRB) |
| Mass spectrometry | Zenodo or MassBank | DOI or MassBank ID | Any format (Zenodo); MassBank text records (MassBank) |
| Optical & electron microscopy | Zenodo or BioImage Archive | DOI (Zenodo); accession # (BioImage) | Any format (Zenodo); OME-TIFF, TIFF, PNG, JPEG (BioImage) |
| Protein / biomolecular structures | PDB | PDB ID and DOI | mmCIF (preferred), PDB |
| Scattering / diffraction | Zenodo | DOI on release | Any format |
| Supramolecular chemistry / host–guest binding data | SupraBank | DOI | JSON, CDX, PNG |
| Synthesis / reaction data | Chemotion Repository (chemistry-specific) or Zenodo | InChI / DOI (Chemotion); DOI (Zenodo) | Chemotion native (Chemotion); any format (Zenodo) |
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