Comparative Analysis of Binary Similarity Measures for Compound Identification in MassSpectrometry-Based Metabolomics.

ABSTRACT: Compound identification is a critical step in untargeted metabolomics. Its most important procedure is to calculate the similarity between experimental mass spectra and either predicted mass spectra or mass spectra in a mass spectral library. Unlike the continuous similarity measures, there is no study to assess the performance of binary similarity measures in compound identification, even though the well-known Jaccard similarity measure has been widely used without proper evaluation. The objective of this study is thus to evaluate the performance of binary similarity measures for compound identification in untargeted metabolomics. Fifteen binary similarity measures, including the well-known Jaccard, Dice, Sokal-Sneath, Cosine, and Simpson measures, were selected to assess their performanc

SUBMITTER: Kim S 

PROVIDER: S-EPMC9394311 | biostudies-literature | 2022 Jul

REPOSITORIES: biostudies-literature