Computed Mass-Fragmentation Energy Profiles of Some Acetalized Monosaccharides for Identification in Mass Spectrometry
Our study found that quantum calculations can differentiate fragmentation energies into isomeric structures with asymmetric carbon atoms, such as those of acetalized monosaccharides. It was justified by the good results that have been published in recent years on the discrimination of structural iso...
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MDPI AG
2022-05-01
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| Online Access: | https://www.mdpi.com/2073-8994/14/5/1074 |
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| author | Mihai-Cosmin Pascariu Nicolae Dinca Carolina Cojocariu Eugen Sisu Alina Serb Romina Birza Marius Georgescu |
| author_facet | Mihai-Cosmin Pascariu Nicolae Dinca Carolina Cojocariu Eugen Sisu Alina Serb Romina Birza Marius Georgescu |
| author_sort | Mihai-Cosmin Pascariu |
| collection | DOAJ |
| description | Our study found that quantum calculations can differentiate fragmentation energies into isomeric structures with asymmetric carbon atoms, such as those of acetalized monosaccharides. It was justified by the good results that have been published in recent years on the discrimination of structural isomers and diastereomers by correlating the calculated mass energy fragmentation profiles with their mass spectra. Based on the quantitative structure–fragmentation relationship (QSFR), this technique compares the intensities of primary ions from the experimental spectrum using the mass energy profiles calculated for the candidate structures. Maximum fit is obtained for the true structure. For a preliminary assessment of the accuracy of the identification of some di-<i>O</i>-isopropylidene monosaccharide diastereomers, we used fragmentation enthalpies (Δ<i><sub>f</sub></i>H) and Gibbs energies (Δ<i><sub>f</sub></i>G) as the energetic descriptors of fragmentation. Four quantum chemical methods were used: RM1, PM7, DFT Δ<i><sub>f</sub></i>H and DFT Δ<i><sub>f</sub></i>G. The mass energy database shows that the differences between the profiles of the isomeric candidate structures could be large enough to be distinguished from each other. This database allows the optimization of energy descriptors and quantum computing methods that can ensure the correct identification of these isomers. |
| first_indexed | 2024-03-10T01:42:27Z |
| format | Article |
| id | doaj.art-99b5b4a0308c44668e44350febe6b1cb |
| institution | Directory Open Access Journal |
| issn | 2073-8994 |
| language | English |
| last_indexed | 2024-03-10T01:42:27Z |
| publishDate | 2022-05-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Symmetry |
| spelling | doaj.art-99b5b4a0308c44668e44350febe6b1cb2023-11-23T13:21:00ZengMDPI AGSymmetry2073-89942022-05-01145107410.3390/sym14051074Computed Mass-Fragmentation Energy Profiles of Some Acetalized Monosaccharides for Identification in Mass SpectrometryMihai-Cosmin Pascariu0Nicolae Dinca1Carolina Cojocariu2Eugen Sisu3Alina Serb4Romina Birza5Marius Georgescu6National Institute of Research & Development for Electrochemistry and Condensed Matter, RO-300569 Timisoara, RomaniaDepartment of Technical and Natural Sciences, Faculty of Food Engineering, Tourism and Environmental Protection, “Aurel Vlaicu” University, RO-310330 Arad, RomaniaDepartment of Biochemistry and Pharmacology, “Victor Babes” University of Medicine and Pharmacy, RO-300041 Timisoara, RomaniaDepartment of Biochemistry and Pharmacology, “Victor Babes” University of Medicine and Pharmacy, RO-300041 Timisoara, RomaniaDepartment of Biochemistry and Pharmacology, “Victor Babes” University of Medicine and Pharmacy, RO-300041 Timisoara, RomaniaDepartment of Biochemistry and Pharmacology, “Victor Babes” University of Medicine and Pharmacy, RO-300041 Timisoara, RomaniaDepartment of Functional Sciences, “Victor Babes” University of Medicine and Pharmacy, RO-300041 Timisoara, RomaniaOur study found that quantum calculations can differentiate fragmentation energies into isomeric structures with asymmetric carbon atoms, such as those of acetalized monosaccharides. It was justified by the good results that have been published in recent years on the discrimination of structural isomers and diastereomers by correlating the calculated mass energy fragmentation profiles with their mass spectra. Based on the quantitative structure–fragmentation relationship (QSFR), this technique compares the intensities of primary ions from the experimental spectrum using the mass energy profiles calculated for the candidate structures. Maximum fit is obtained for the true structure. For a preliminary assessment of the accuracy of the identification of some di-<i>O</i>-isopropylidene monosaccharide diastereomers, we used fragmentation enthalpies (Δ<i><sub>f</sub></i>H) and Gibbs energies (Δ<i><sub>f</sub></i>G) as the energetic descriptors of fragmentation. Four quantum chemical methods were used: RM1, PM7, DFT Δ<i><sub>f</sub></i>H and DFT Δ<i><sub>f</sub></i>G. The mass energy database shows that the differences between the profiles of the isomeric candidate structures could be large enough to be distinguished from each other. This database allows the optimization of energy descriptors and quantum computing methods that can ensure the correct identification of these isomers.https://www.mdpi.com/2073-8994/14/5/1074mass spectrometrymass energy profilesquantum chemical calculations (QCC)diastereomers recognition |
| spellingShingle | Mihai-Cosmin Pascariu Nicolae Dinca Carolina Cojocariu Eugen Sisu Alina Serb Romina Birza Marius Georgescu Computed Mass-Fragmentation Energy Profiles of Some Acetalized Monosaccharides for Identification in Mass Spectrometry Symmetry mass spectrometry mass energy profiles quantum chemical calculations (QCC) diastereomers recognition |
| title | Computed Mass-Fragmentation Energy Profiles of Some Acetalized Monosaccharides for Identification in Mass Spectrometry |
| title_full | Computed Mass-Fragmentation Energy Profiles of Some Acetalized Monosaccharides for Identification in Mass Spectrometry |
| title_fullStr | Computed Mass-Fragmentation Energy Profiles of Some Acetalized Monosaccharides for Identification in Mass Spectrometry |
| title_full_unstemmed | Computed Mass-Fragmentation Energy Profiles of Some Acetalized Monosaccharides for Identification in Mass Spectrometry |
| title_short | Computed Mass-Fragmentation Energy Profiles of Some Acetalized Monosaccharides for Identification in Mass Spectrometry |
| title_sort | computed mass fragmentation energy profiles of some acetalized monosaccharides for identification in mass spectrometry |
| topic | mass spectrometry mass energy profiles quantum chemical calculations (QCC) diastereomers recognition |
| url | https://www.mdpi.com/2073-8994/14/5/1074 |
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