Conceptual basis and caveats in applying pattern recognition to mass spectrometry-based microbial identification

Background and purpose: Discovery science via contemporary –omics technologies requires the support of bioinformatics tools for analysing large datasets. Nevertheless, concepts underlying specific analytical approaches are usually enmeshed within strings of equations and mathematical expressions, which hampers their assimilation. Lack of understanding impedes the application of a given approach to new contexts via, for example, adjusting default parameters or changing sub-programmes. Hence, alternative pedagogical modalities are needed to more effectively convey abstract concepts currently encapsulated within dense mathematical formulae.

Main conclusion(s): Using graphical representation of three typical scenarios commonly encountered in matrix-assisted laser desorption/ionization time-of-flight mass spectrometry (MALDI-TOF MS) enabled microbial identification, interacting factors important to identifying microorganisms via similarity comparison of unknown mass spectrum with a reference database could be clarified in a more accessible manner.