Quantum Chemistry-Based Prediction of Electron Ionization Mass Spectra for Environmental Chemicals

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F24%3A00137047" target="_blank" >RIV/00216224:14310/24:00137047 - isvavai.cz</a>

Výsledek na webu

<a href="https://pubs.acs.org/doi/10.1021/acs.analchem.4c02589" target="_blank" >https://pubs.acs.org/doi/10.1021/acs.analchem.4c02589</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acs.analchem.4c02589" target="_blank" >10.1021/acs.analchem.4c02589</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Quantum Chemistry-Based Prediction of Electron Ionization Mass Spectra for Environmental Chemicals

Popis výsledku v původním jazyce

There is a lack of experimental electron ionization high-resolution mass spectra available to assist compound identification. The in silico generation of mass spectra by quantum chemistry can aid annotation workflows, in particular to support the identification of compounds that lack experimental reference spectra, such as environmental chemicals. We present an open-source, semiautomated workflow for the in silico prediction of electron ionization high-resolution mass spectra at 70 eV based on the QCxMS software. The workflow was applied to predict the spectra of 367 environmental chemicals, and the accuracy was evaluated by comparison to experimental reference spectra acquired. The molecular flexibility, number of rotatable bonds, and number of electronegative atoms of a compound were negatively correlated with prediction accuracy. Few analytes are predicted to sufficient accuracy for the direct application of predicted spectra in spectral matching workflows (overall average score 428). The m/z values of the top 5 most abundant ions of predicted spectra rarely match ions in experimental spectra, evidencing the disconnect between simulated fragmentation pathways and empirical reaction mechanisms.

Název v anglickém jazyce

Quantum Chemistry-Based Prediction of Electron Ionization Mass Spectra for Environmental Chemicals

Popis výsledku anglicky

There is a lack of experimental electron ionization high-resolution mass spectra available to assist compound identification. The in silico generation of mass spectra by quantum chemistry can aid annotation workflows, in particular to support the identification of compounds that lack experimental reference spectra, such as environmental chemicals. We present an open-source, semiautomated workflow for the in silico prediction of electron ionization high-resolution mass spectra at 70 eV based on the QCxMS software. The workflow was applied to predict the spectra of 367 environmental chemicals, and the accuracy was evaluated by comparison to experimental reference spectra acquired. The molecular flexibility, number of rotatable bonds, and number of electronegative atoms of a compound were negatively correlated with prediction accuracy. Few analytes are predicted to sufficient accuracy for the direct application of predicted spectra in spectral matching workflows (overall average score 428). The m/z values of the top 5 most abundant ions of predicted spectra rarely match ions in experimental spectra, evidencing the disconnect between simulated fragmentation pathways and empirical reaction mechanisms.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10406 - Analytical chemistry

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2024

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Analytical chemistry

ISSN

0003-2700

e-ISSN

1520-6882

Svazek periodika

96

Číslo periodika v rámci svazku

33

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

11

Strana od-do

13652-13662

Kód UT WoS článku

001286289700001

EID výsledku v databázi Scopus

2-s2.0-85200807970