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A mass spectrum records how strongly molecular fragments appear at different mass-to-charge ratios. Anthony Kearsley and Matthew Roberts examine the mathematical problem of comparing these signals so that compounds can be distinguished and identified.
The report develops a similarity measure using Hilbert-space methods, explains the mathematical machinery behind it and relates the construction to the properties of measured spectra. Definitions and derivations make the approach useful to readers working at the intersection of analytical chemistry, numerical analysis and signal comparison.
Anthony J. Kearsley and Matthew Roberts (2024). Similarity Measures of Mass Spectra in Hilbert Spaces. National Institute of Standards and Technology. https://doi.org/10.6028/NIST.TN.2297. Republished courtesy of the National Institute of Standards and Technology.