Why this discipline needs its own guide
Background
Chemistry research involves a high degree of collaborative specialization. A typical chemistry project combines organic or inorganic synthesis, comprehensive analytical characterization (NMR, MS, XRD), and increasingly, computational modeling. NISO CRediT provides a structured way to attribute these distinct contributions with complete clarity.
This guide translates the 14 CRediT contributor roles into chemistry-specific workflows, providing chemical researchers, publishers, and institutions with a consistent standard for author attribution.
Key considerations
How to assign the roles
- Conceiving synthetic targets or chemical modifications is Conceptualization. Designing specific multi-step reaction routes belongs to Methodology.
- Executing chemical synthesis, extractions, distillations, and chromatographical purifications (e.g., column chromatography) is Investigation.
- Instrumental data collection (NMR, FT-IR, HRMS) is Investigation. Solving and refining a complex crystal structure, or performing complex spectral deconvolutions, maps to Formal Analysis.
- Running quantum chemical calculations or molecular dynamics simulations maps to Formal Analysis and Software.
- Providing standard catalyst precursors, starting materials, or specialized analytical instrument time is Resources.
Reporting Guideline Integration
Chemical Reporting & IUPAC to CRediT Crosswalk
Mapping Compound Characterization, Spectral Analysis, and Synthesis to CRediT Roles
Chemical synthesis requires absolute proof of structure and purity. This crosswalk aligns chemical characterization criteria (NMR, MS, Chromatography) with CRediT roles to distinguish synthesis from analysis.
| Checklist Item / Phase | Mapped CRediT Role(s) | Guidance & Practical Allocation |
|---|---|---|
| IUPAC: Synthetic Route DesignPlanning reaction sequences, catalysts, and protecting group strategies. | ConceptualizationMethodology | Conceiving the synthetic target is Conceptualization. Designing the specific multi-step reaction sequence is Methodology. |
| IUPAC: Chemical SynthesisPerforming wet-chemistry synthesis, extractions, and recrystallizations. | Investigation | Running the experimental reactions, distillations, and column chromatography maps to Investigation. |
| IUPAC: Spectroscopic MeasurementsPreparing samples and running NMR, FT-IR, UV-Vis, and HRMS measurements. | Investigation | Preparing samples and executing measurements on analytical instruments is Investigation. |
| IUPAC: Structure SolutionSolving and refining X-ray diffraction (XRD) crystal structures. | Formal AnalysisValidation | Phase determination, structural refinement, and molecular model fitting is Formal Analysis. Checking crystallographic R-factors and CIF validation maps to Validation. |
| RSC/ACS: DFT CalculationsRunning quantum chemical calculations to model reaction profiles. | Formal AnalysisSoftware | Modeling molecular orbitals, transition states, and activation energies is Formal Analysis. Writing custom scripts or input generation code is Software. |
| RSC/ACS: Supporting Information (SI)Assembling NMR spectra plots, HPLC traces, and yield spreadsheets. | Data CurationWriting – Original Draft | Organizing, formatting, and archiving compound characterization reports is Data Curation. Drafting experimental procedures is Writing – Original Draft. |
| RSC/ACS: Catalysis & HazopOptimizing reaction yield under green chemistry parameters and assessing hazardous safety risks. | MethodologyValidation | Optimizing catalytic parameters and running screening arrays is Methodology. Assessing Hazard and Operability (HAZOP) safety profiles maps to Validation. |
Worked example
A representative CRediT statement
Author Contributions (CRediT) Dr. T. Rossi: Conceptualization, Methodology (synthetic design), Investigation (synthesis), Writing – original draft. Dr. S. Al-Mansoori: Investigation (crystallography), Formal analysis (structure solution). M. Ivanova: Software, Formal analysis (density functional theory modeling). Prof. P. Jenkins: Supervision, Funding acquisition, Resources (high-resolution MS). H. Wu: Investigation (spectroscopy), Writing – review & editing. J. Kim: Data curation (CIF validation & deposition), Validation.
The role names above match the canonical wording at casrai.org/credit. Most publishers accept exactly this format.
Further reading
Discipline-specific sources
Common questions
Frequently asked
Is solving an X-ray crystal structure considered Investigation or Formal Analysis?
Mounting crystals and collecting raw diffraction data is Investigation. Solving the phase problem, refining the structural model, and checking R-factors is Formal Analysis.
How is compound cataloging recorded in CRediT?
Organizing synthetic yields, characterization data (NMR, IR, HRMS) into Supporting Information or electronic laboratory notebooks is recorded under Data Curation.
What is the role for performing hazardous chemical safety checks (HAZOP)?
Conducting risk assessments, ensuring safety compliance, and setting up experimental hazard protection maps to Project Administration and Validation.
