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SIMILE enables alignment of tandem mass spectra with statistical significance

by Huan, Tao , Xing, Shipei , Bowen, Benjamin P. , Dorrestein, Pieter C. , Treen, Daniel G. C. , Wang, Mingxun , Louie, Katherine B. , Northen, Trent R.

in 140/58 / 631/114/2397 / 631/45/320 / 631/92/630 / Algorithms / Alignment / Chemical compounds / Embedding / Fragmentation / Humanities and Social Sciences / Ions / Mass spectra / Mass spectrometry / Mass spectroscopy / Metabolites / Metabolomics / multidisciplinary / Science / Science (multidisciplinary) / Statistical significance / Statistics / Tandem Mass Spectrometry

2022

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SIMILE enables alignment of tandem mass spectra with statistical significance

by Huan, Tao , Xing, Shipei , Bowen, Benjamin P. , Dorrestein, Pieter C. , Treen, Daniel G. C. , Wang, Mingxun , Louie, Katherine B. , Northen, Trent R.

2022

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SIMILE enables alignment of tandem mass spectra with statistical significance

by Huan, Tao , Xing, Shipei , Bowen, Benjamin P. , Dorrestein, Pieter C. , Treen, Daniel G. C. , Wang, Mingxun , Louie, Katherine B. , Northen, Trent R.

2022

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Journal Article

SIMILE enables alignment of tandem mass spectra with statistical significance

Huan, Tao,

Xing, Shipei,

Bowen, Benjamin P.,

Dorrestein, Pieter C.,

Treen, Daniel G. C.,

Wang, Mingxun,

Louie, Katherine B.,

Northen, Trent R.

2022

Overview

Interrelating small molecules according to their aligned fragmentation spectra is central to tandem mass spectrometry-based untargeted metabolomics. Current alignment algorithms do not provide statistical significance and compounds that have multiple delocalized structural differences and therefore often fail to have their fragment ions aligned. Here we align fragmentation spectra with both statistical significance and allowance for multiple chemical differences using Significant Interrelation of MS/MS Ions via Laplacian Embedding (SIMILE). SIMILE yields spectral alignment inferred structural connections in molecular networks that are not found with cosine-based scoring algorithms. In addition, it is now possible to rank spectral alignments based on p-values in the exploration of structural relationships between compounds and enhance the chemical connectivity that can be obtained with molecular networking. Interrelating metabolites by their fragmentation spectra is central to metabolomics. Here the authors align fragmentation spectra with both statistical significance and allowance for multiple chemical differences using Significant Interrelation of MS/MS Ions via Laplacian Embedding (SIMILE).

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Nature Publishing Group UK,Nature Publishing Group,Nature Portfolio

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