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Incorporating measurement variability when comparing sets of high-resolution mass spectra
Matthew J Roberts1, Arun S Moorthy1, Edward Sisco1
1National Institute of Standards and Technology, Gaithersburg, MD, 20899, USA.
Abstract:
Mass spectra are an important signature by which compounds can be identified. We recently formulated a mathematical approach for incorporating measurement variability when comparing sets of high-resolution mass spectra. Leveraging replicate mass spectra, we construct high-dimensional consensus mass spectra-representing each of the compared analytes-and compute the similarity between these data structures. In this paper, we present this approach and discuss its applications and limitations when trying to discriminate methamphetamine and phentermine using in-source collision induced dissociation mass spectra collected with direct analysis in real time mass spectrometry.
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