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Motivation: Metabolite identification from tandem mass spectra is an important problem in metabolomics, underpinning subsequent metabolic modelling and network analysis. Yet, currently this task requires matching the observed spectrum against a database of reference spectra originating from similar more
ABSTRACT A method for differentiation of Campylobacter jejuni and Campylobacter coli based on focal‐plane‐array Fourier transform infrared (FPA‐FTIR) spectroscopy was evaluated as an alternative to the current cumbersome methodology. Two types of reference data banks were constructed, one contai more
Motivation: The compound identification in gas chromatography–mass spectrometry (GC–MS) is achieved by matching the experimental mass spectrum to the mass spectra in a spectral library. It is known that the intensities with higher m/z value in the GC–MS mass spectrum are the most diagnostic. Theref more