Abstract
Mass spectrometry is a core analytical chemistry technique for elucidating the structure and identity of compounds. Broadly, the technique involves the ionization of an analyte and analysis of the resulting mass spectrum, a representation of ion intensity as a function of mass to charge ratios. In this article, the notion of similarity as it applies to mass spectra is explored. In particular, several modes of approximating distances and similarities in patterns are touched upon: ℓ 1 and ℓ 2 distances, the Wasserstein metric (earth mover’s distance) and cosine similarity derived measures. Concluding the manuscript is a report on the performance of the similarity measures on a small test set of data, followed by a discussion of mass spectral library searching and prospects for quantifying uncertainty in compound identifications leveraging mass spectral similarity.
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Notes
- 1.
The specification of “unit-mass resolution” indicates that the mass-to-charge ratio of ions will always be positive integer values. This resolution of electron ionization mass spectra are commonly used in many industrial applications.
- 2.
The term “replicate spectra” is used here to indicate spectra of one compound sourced from two different commercial libraries, differing from the usual convention of a repeated measurement by a single individual/source.
- 3.
The term “non-replicate spectra” is used here to indicate a pair of spectra from two different compounds, each spectrum from a different library.
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Acknowledgements
The first author would like to thank Prof. Peregrina Quintella Estevez (Universidade de Santiago de Compostella) for coordinating Industry Day at the International Congress of Industrial and Applied Mathematics 2019 meeting. The meeting has generated meaningful relationships and discussion that will greatly benefit future work in this field. The authors also acknowledge Christopher Schanzle (National Institute of Standards and Technology) for an implementation of the earth mover’s distance, and Dr. Gary Mallard (National Institute of Standards and Technology) for his guidance in preparing this manuscript.
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Moorthy, A.S., Kearsley, A.J. (2021). Pattern Similarity Measures Applied to Mass Spectra. In: Cruz, M., Parés, C., Quintela, P. (eds) Progress in Industrial Mathematics: Success Stories. SEMA SIMAI Springer Series(), vol 5. Springer, Cham. https://doi.org/10.1007/978-3-030-61844-5_4
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