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.<\/p>\n\n\n\n
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.<\/p>\n\n\n
When documenting research processes and results, the procedure must be mapped out as precisely as possible and also summarised for better verifiability.<\/p>\n","protected":false},"featured_media":0,"menu_order":0,"template":"","kommentar_cats":[267],"kommentar_tags":[283,195,243,197],"class_list":["post-6079","kommentare","type-kommentare","status-publish","hentry","kommentar_cats-natural-sciences","kommentar_tags-chemistry","kommentar_tags-fair-principles","kommentar_tags-repository","kommentar_tags-research-data"],"acf":[],"yoast_head":"\n