The following comment refers to this/these guideline(s)
Researchers document all information relevant to the production of a research result as clearly as is required by and is appropriate for the relevant subject area to allow the result to be reviewed and assessed. In general, this also includes documenting individual results that do not support the research hypothesis. The selection of results must be avoided. Where subject-specific recommendations exist for review and assessment, researchers create documentation in accordance with these guidelines. If the documentation does not satisfy these requirements, the constraints and the reasons for them are clearly explained. Documentation and research results must not be manipulated; they are protected as effectively as possible against manipulation.
An important basis for enabling replication is to make available the information necessary to understand the research (including the research data used or generated, the methodological, evaluation and analytical steps taken, and, if relevant, the development of the hypothesis), to ensure that citations are clear, and, as far as possible, to enable third parties to access this information. Where research software is being developed, the source code is documented.
Documentation of research results in experimental chemistry
In experimental chemistry, electronic laboratory journals are particularly well suited to the long-term, verifiable documentation of experimental processes, observations and measurement data. The documentation should also include details regarding the chosen experimental parameters and metadata. Special importance is attached to the correct representation of chemical structures by storing them in suitable file formats, as well as the filing and storage of various types of measurement data from scientific instruments. In the case of measurement and analysis data, an original file generated by the instrument should be saved for storing the raw data, as well as an open, readable file format. Image formats can also provide additional guidance. In the case of NMR spectroscopic data, for example, an exemplary procedure would be to save the original measurement data folder including FID and additionally save a JCAMP DX file (as an open format) as well as an image format (PNG, JPG), if necessary. Open file formats for other measurement methods include MzML (mass spectrometry) or JCAMP-DX (IR and Raman spectroscopy). If spectroscopic data is used for molecular characterisation, the relevant annotations should also be published in open formats if possible. An example of this would be NMR structure assignments in NMReData format.
Suitable electronic laboratory journals should take into account the subject-specific requirements of the discipline of chemistry (examples of non-commercial solutions: Chemotion-ELN, Open Enventory) and provide protocols for exporting data so that data remains accessible beyond the use of the ELN. When documenting research processes and results, the procedure must be mapped out as precisely as possible, and also summarised for better verifiability. In the case of chemical syntheses, this entails documenting the main product in addition to the isolation and characterisation of by-products, the determination of isomer ratios as far as possible and the documentation of quality defects for measurement data, if these are detected. The FAIR data principles must be taken into account in documenting research work, too, in order to be able to ensure FAIR data publication at a later date.
The comment belongs to the following categories:
GL12 (Natural sciences)
chemistryFAIR principlesrepositoryresearch data