We developed a pseudotargeted metabolomics method, ion-pairs used for MRM are extracted from untargeted mass spectrometry data by using mixtures of samples to be analyzed, semi-quantitative information of each sample is obtained by the MRM without identification of the metabolites.

Vibrational spectroscopy techniques, such as Fourier-transform infrared (FTIR) and Raman spectroscopy, are becoming widely used for biological applications. The use of machine learning algorithms are critical towards extracting important information and visualisation in a readily interpretable form.