Data format standards in analytical chemistry.

Keywords: Analytical chemistry; cheminformatics: data and standards; data standard; file format; mass spectrometry; NMR EN Analytical chemistry cheminformatics: data and standards data standard file format mass spectrometry NMR 725 736 12 08/09/22 20220601 NES 220601 Introduction The amount of research data is growing in all disciplines, and chemistry is no exception. The NMR record in NMReDATA format includes the instrument (raw) data, a SDFile and, since version 2, also spectral data in JCAMP format in a folder, which can be compressed in the zip format for data exchange. Data standards for NMR spectroscopy NMR is an indispensable analytical technique providing rich information on bonding and structure as well as molecule interaction and abundance of molecules in samples. Data formats for analytical data When developing infrastructures for chemistry, one of the major tasks is to adopt or define data models and formats for exchange, storage and archival of analytical data. [Extracted from the article]