Journal of the American Chemical Society, volume 144, issue 32, pages 14590-14606
Fully Automated Unconstrained Analysis of High-Resolution Mass Spectrometry Data with Machine Learning
Publication type: Journal Article
Publication date: 2022-08-08
Quartile SCImago
Q1
Quartile WOS
Q1
Impact factor: 15
ISSN: 00027863, 15205126
General Chemistry
Catalysis
Biochemistry
Colloid and Surface Chemistry
Abstract
Mass spectrometry (MS) is a convenient, highly sensitive, and reliable method for the analysis of complex mixtures, which is vital for materials science, life sciences fields such as metabolomics and proteomics, and mechanistic research in chemistry. Although it is one of the most powerful methods for individual compound detection, complete signal assignment in complex mixtures is still a great challenge. The unconstrained formula-generating algorithm, covering the entire spectra and revealing components, is a "dream tool" for researchers. We present the framework for efficient MS data interpretation, describing a novel approach for detailed analysis based on deisotoping performed by gradient-boosted decision trees and a neural network that generates molecular formulas from the fine isotopic structure, approaching the long-standing inverse spectral problem. The methods were successfully tested on three examples: fragment ion analysis in protein sequencing for proteomics, analysis of the natural samples for life sciences, and study of the cross-coupling catalytic system for chemistry.
Citations by journals
|
1
2
|
|
|
ACS Catalysis
|
ACS Catalysis
2 publications, 9.09%
|
|
Analytical Chemistry
|
Analytical Chemistry
2 publications, 9.09%
|
|
Journal of Proteome Research
|
Journal of Proteome Research
1 publication, 4.55%
|
|
Data
|
Data
1 publication, 4.55%
|
|
Journal of the American Chemical Society
|
Journal of the American Chemical Society
1 publication, 4.55%
|
|
Nature Communications
|
Nature Communications
1 publication, 4.55%
|
|
Expert Opinion on Drug Discovery
|
Expert Opinion on Drug Discovery
1 publication, 4.55%
|
|
Analytical and Bioanalytical Chemistry
|
Analytical and Bioanalytical Chemistry
1 publication, 4.55%
|
|
Atoms
|
Atoms
1 publication, 4.55%
|
|
International Journal of Polymer Science
|
International Journal of Polymer Science
1 publication, 4.55%
|
|
Journal of Experimental Botany
|
Journal of Experimental Botany
1 publication, 4.55%
|
|
Materials Advances
|
Materials Advances
1 publication, 4.55%
|
|
Doklady Chemistry
|
Doklady Chemistry
1 publication, 4.55%
|
|
Digital Discovery
|
Digital Discovery
1 publication, 4.55%
|
|
Chemical Papers
|
Chemical Papers
1 publication, 4.55%
|
|
Water Research
|
Water Research
1 publication, 4.55%
|
|
Russian Journal of Organic Chemistry
|
Russian Journal of Organic Chemistry
1 publication, 4.55%
|
|
ACS Measurement Science Au
|
ACS Measurement Science Au
1 publication, 4.55%
|
|
Food Chemistry
|
Food Chemistry
1 publication, 4.55%
|
|
1
2
|
Citations by publishers
|
1
2
3
4
5
6
7
|
|
|
American Chemical Society (ACS)
|
American Chemical Society (ACS)
7 publications, 31.82%
|
|
Springer Nature
|
Springer Nature
3 publications, 13.64%
|
|
Multidisciplinary Digital Publishing Institute (MDPI)
|
Multidisciplinary Digital Publishing Institute (MDPI)
2 publications, 9.09%
|
|
Royal Society of Chemistry (RSC)
|
Royal Society of Chemistry (RSC)
2 publications, 9.09%
|
|
Pleiades Publishing
|
Pleiades Publishing
2 publications, 9.09%
|
|
Elsevier
|
Elsevier
2 publications, 9.09%
|
|
Taylor & Francis
|
Taylor & Francis
1 publication, 4.55%
|
|
Hindawi Limited
|
Hindawi Limited
1 publication, 4.55%
|
|
Oxford University Press
|
Oxford University Press
1 publication, 4.55%
|
|
1
2
3
4
5
6
7
|
- We do not take into account publications that without a DOI.
- Statistics recalculated only for publications connected to researchers, organizations and labs registered on the platform.
- Statistics recalculated weekly.
{"yearsCitations":{"type":"bar","data":{"show":true,"labels":[2022,2023,2024],"ids":[0,0,0],"codes":[0,0,0],"imageUrls":["","",""],"datasets":[{"label":"Citations number","data":[1,15,6],"backgroundColor":["#3B82F6","#3B82F6","#3B82F6"],"percentage":["4.55","68.18","27.27"],"barThickness":null}]},"options":{"indexAxis":"x","maintainAspectRatio":true,"scales":{"y":{"ticks":{"precision":0,"autoSkip":false,"font":{"family":"Montserrat"},"color":"#000000"}},"x":{"ticks":{"stepSize":1,"precision":0,"font":{"family":"Montserrat"},"color":"#000000"}}},"plugins":{"legend":{"position":"top","labels":{"font":{"family":"Montserrat"},"color":"#000000"}},"title":{"display":true,"text":"Citations per year","font":{"size":24,"family":"Montserrat","weight":600},"color":"#000000"}}}},"journals":{"type":"bar","data":{"show":true,"labels":["ACS Catalysis","Analytical Chemistry","Journal of Proteome Research","Data","Journal of the American Chemical Society","Nature Communications","Expert Opinion on Drug Discovery","Analytical and Bioanalytical Chemistry","Atoms","International Journal of Polymer Science","Journal of Experimental Botany","Materials Advances","Doklady Chemistry","Digital Discovery","Chemical Papers","Water Research","Russian Journal of Organic Chemistry","ACS Measurement Science Au","Food Chemistry"],"ids":[4873,18157,14208,13932,4813,3231,7740,10563,22502,22616,24056,25900,11308,29929,4048,15091,5728,28558,20876],"codes":[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0],"imageUrls":["\/storage\/images\/resized\/iLiQsFqFaSEx6chlGQ5fbAwF6VYU3WWa08hkss0g_medium.webp","\/storage\/images\/resized\/iLiQsFqFaSEx6chlGQ5fbAwF6VYU3WWa08hkss0g_medium.webp","\/storage\/images\/resized\/iLiQsFqFaSEx6chlGQ5fbAwF6VYU3WWa08hkss0g_medium.webp","\/storage\/images\/resized\/MjH1ITP7lMYGxeqUZfkt2BnVLgjkk413jwBV97XX_medium.webp","\/storage\/images\/resized\/iLiQsFqFaSEx6chlGQ5fbAwF6VYU3WWa08hkss0g_medium.webp","\/storage\/images\/resized\/voXLqlsvTwv5p3iMQ8Dhs95nqB4AXOG7Taj7G4ra_medium.webp","\/storage\/images\/resized\/5YZtvLvkPZuc2JHOaZsjCvGSHFCuC3drUwN3YAc5_medium.webp","\/storage\/images\/resized\/voXLqlsvTwv5p3iMQ8Dhs95nqB4AXOG7Taj7G4ra_medium.webp","\/storage\/images\/resized\/MjH1ITP7lMYGxeqUZfkt2BnVLgjkk413jwBV97XX_medium.webp","\/storage\/images\/resized\/hqfzhQAjTGlNSRs6yzFNITgjSMm9Jr2QuotJHIvE_medium.webp","\/storage\/images\/resized\/yNSijlgQghQF53VZuyFLA30CKDe4j3HK74Vtpnxa_medium.webp","\/storage\/images\/resized\/leiAYcRDGTSl5B1eCnwpSGqmDEUEfDPPoYisFGhT_medium.webp","\/storage\/images\/resized\/oZgeErrVFhuDksyqFURLvYS1wtVSBWczh001igGo_medium.webp","\/storage\/images\/resized\/leiAYcRDGTSl5B1eCnwpSGqmDEUEfDPPoYisFGhT_medium.webp","\/storage\/images\/resized\/voXLqlsvTwv5p3iMQ8Dhs95nqB4AXOG7Taj7G4ra_medium.webp","\/storage\/images\/resized\/GDnYOu1UpMMfMMRV6Aqle4H0YLLsraeD9IP9qScG_medium.webp","\/storage\/images\/resized\/oZgeErrVFhuDksyqFURLvYS1wtVSBWczh001igGo_medium.webp","\/storage\/images\/resized\/iLiQsFqFaSEx6chlGQ5fbAwF6VYU3WWa08hkss0g_medium.webp","\/storage\/images\/resized\/GDnYOu1UpMMfMMRV6Aqle4H0YLLsraeD9IP9qScG_medium.webp"],"datasets":[{"label":"","data":[2,2,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1],"backgroundColor":["#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6"],"percentage":[9.09,9.09,4.55,4.55,4.55,4.55,4.55,4.55,4.55,4.55,4.55,4.55,4.55,4.55,4.55,4.55,4.55,4.55,4.55],"barThickness":13}]},"options":{"indexAxis":"y","maintainAspectRatio":false,"scales":{"y":{"ticks":{"precision":0,"autoSkip":false,"font":{"family":"Montserrat"},"color":"#000000"}},"x":{"ticks":{"stepSize":null,"precision":0,"font":{"family":"Montserrat"},"color":"#000000"}}},"plugins":{"legend":{"position":"top","labels":{"font":{"family":"Montserrat"},"color":"#000000"}},"title":{"display":true,"text":"Journals","font":{"size":24,"family":"Montserrat","weight":600},"color":"#000000"}}}},"publishers":{"type":"bar","data":{"show":true,"labels":["American Chemical Society (ACS)","Springer Nature","Multidisciplinary Digital Publishing Institute (MDPI)","Royal Society of Chemistry (RSC)","Pleiades Publishing","Elsevier","Taylor & Francis","Hindawi Limited","Oxford University Press"],"ids":[40,8,202,123,101,17,18,6921,19],"codes":[0,0,0,0,0,0,0,0,0],"imageUrls":["\/storage\/images\/resized\/iLiQsFqFaSEx6chlGQ5fbAwF6VYU3WWa08hkss0g_medium.webp","\/storage\/images\/resized\/voXLqlsvTwv5p3iMQ8Dhs95nqB4AXOG7Taj7G4ra_medium.webp","\/storage\/images\/resized\/MjH1ITP7lMYGxeqUZfkt2BnVLgjkk413jwBV97XX_medium.webp","\/storage\/images\/resized\/leiAYcRDGTSl5B1eCnwpSGqmDEUEfDPPoYisFGhT_medium.webp","\/storage\/images\/resized\/oZgeErrVFhuDksyqFURLvYS1wtVSBWczh001igGo_medium.webp","\/storage\/images\/resized\/GDnYOu1UpMMfMMRV6Aqle4H0YLLsraeD9IP9qScG_medium.webp","\/storage\/images\/resized\/5YZtvLvkPZuc2JHOaZsjCvGSHFCuC3drUwN3YAc5_medium.webp","\/storage\/images\/resized\/hqfzhQAjTGlNSRs6yzFNITgjSMm9Jr2QuotJHIvE_medium.webp","\/storage\/images\/resized\/yNSijlgQghQF53VZuyFLA30CKDe4j3HK74Vtpnxa_medium.webp"],"datasets":[{"label":"","data":[7,3,2,2,2,2,1,1,1],"backgroundColor":["#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6"],"percentage":[31.82,13.64,9.09,9.09,9.09,9.09,4.55,4.55,4.55],"barThickness":13}]},"options":{"indexAxis":"y","maintainAspectRatio":false,"scales":{"y":{"ticks":{"precision":0,"autoSkip":false,"font":{"family":"Montserrat"},"color":"#000000"}},"x":{"ticks":{"stepSize":null,"precision":0,"font":{"family":"Montserrat"},"color":"#000000"}}},"plugins":{"legend":{"position":"top","labels":{"font":{"family":"Montserrat"},"color":"#000000"}},"title":{"display":true,"text":"Publishers","font":{"size":24,"family":"Montserrat","weight":600},"color":"#000000"}}}}}
Metrics
Cite this
GOST |
RIS |
BibTex |
MLA
Cite this
GOST
Copy
Boiko D. A. et al. Fully Automated Unconstrained Analysis of High-Resolution Mass Spectrometry Data with Machine Learning // Journal of the American Chemical Society. 2022. Vol. 144. No. 32. pp. 14590-14606.
GOST all authors (up to 50)
Copy
Boiko D. A., Kozlov K. S., Burykina J. V., Ilyushenkova V. V., Ananikov V. P. Fully Automated Unconstrained Analysis of High-Resolution Mass Spectrometry Data with Machine Learning // Journal of the American Chemical Society. 2022. Vol. 144. No. 32. pp. 14590-14606.
Cite this
RIS
Copy
TY - JOUR
DO - 10.1021/jacs.2c03631
UR - https://doi.org/10.1021%2Fjacs.2c03631
TI - Fully Automated Unconstrained Analysis of High-Resolution Mass Spectrometry Data with Machine Learning
T2 - Journal of the American Chemical Society
AU - Boiko, Daniil A.
AU - Kozlov, Konstantin S
AU - Ilyushenkova, Valentina V
AU - Burykina, Julia V.
AU - Ananikov, Valentine P.
PY - 2022
DA - 2022/08/08 00:00:00
PB - American Chemical Society (ACS)
SP - 14590-14606
IS - 32
VL - 144
SN - 0002-7863
SN - 1520-5126
ER -
Cite this
BibTex
Copy
@article{2022_Boiko,
author = {Daniil A. Boiko and Konstantin S Kozlov and Valentina V Ilyushenkova and Julia V. Burykina and Valentine P. Ananikov},
title = {Fully Automated Unconstrained Analysis of High-Resolution Mass Spectrometry Data with Machine Learning},
journal = {Journal of the American Chemical Society},
year = {2022},
volume = {144},
publisher = {American Chemical Society (ACS)},
month = {aug},
url = {https://doi.org/10.1021%2Fjacs.2c03631},
number = {32},
pages = {14590--14606},
doi = {10.1021/jacs.2c03631}
}
Cite this
MLA
Copy
Boiko, Daniil A., et al. “Fully Automated Unconstrained Analysis of High-Resolution Mass Spectrometry Data with Machine Learning.” Journal of the American Chemical Society, vol. 144, no. 32, Aug. 2022, pp. 14590-14606. https://doi.org/10.1021%2Fjacs.2c03631.