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

Result code in 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>
Result on the web
<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>

Result language
angličtina
Original language name
Quantum Chemistry-Based Prediction of Electron Ionization Mass Spectra for Environmental Chemicals
Original language description
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.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10406 - Analytical chemistry

Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2024
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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