The resolution of mixtures using data from automated probe mass spectrometry

This paper describes the application of self-modeling mixture analysis to automated mass spectral data analysis. The particular method chosen here is SIMPLISMA (Simple to use Interactive Self-Modelling Mixture Analysis). This method requires extensive user-interaction and as such is not applicable to automated procedures. We describe here a modified SIMPLISMA approach (TSIMPLISMA) and demonstrate its successful application. The number of components in a set of mixtures has been successfully determined, and the “pure” mass spectra for each component successfully resolved. TSIMPLISMA requires less user-interaction than the original method and lends itself to incorporation in automated routines.