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Mnova meets NMReData: automation workflows and new opportunities

Mitcheell Maestre, Carlos Cobas

Mestrelab Research, S.L., Santiago de Compostela, SPAIN.

Historically, chemists used (and it's still a common practice) to report NMR spectra in scientific articles as a list of multiplets, with or without assignments or in a tabular form in which, in addition to assigned chemical shifts, 2D correlations can also be included.

Whilst this practice could be justified years ago, it’s totally unacceptable in this digital era. NMR data in such restricted format hugely difficults fraud detection and, even most importantly, prevents other scientists from extracting maximum benefit from the research investments. This includes the inability of machines to automatically find and use the published NMR data in a convenient way.

NMReData has emerged as a response to those (and other) limitations presenting itself as a simple, yet comprehensive NMR assignments data archival format which seeks to adhere to the FAIR principles and therefore enhancing the reusability of the published data.

Here we show the NMReData converters implemented in Mnova, which cover both importing and exporting of NMR data. Together with implementation details, we will discuss practical applications, including batch conversion of legacy data, cleaning up of misassignments and automatic creation of predictive models based on NMReData.