Mass–Energy Profiles Obtained by Quantum Chemical Computing Applied in Mass Spectrometry: A Case Study with Identification of a Group of Acetalized Monosaccharide Isomers

Mass–Energy Profiles Obtained by Quantum Chemical Computing Applied in Mass Spectrometry: A Case Study with Identification of a Group of Acetalized Monosaccharide Isomers

Accurate modeling of small molecules substantially reduces the logistical effort and time consumption to discover and then obtain chemicals with various applications. Molecular stereochemistry is fundamentally involved in the intermolecular interactions that give rise to biological activity. Establi...

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Bibliographic Details
Main Authors: Carolina Cojocariu, Nicolae Dinca, Marius Georgescu, Eugen Sisu, Alina Serb, Mihai-Cosmin Pascariu
Format: Article
Language:English
Published: MDPI AG 2023-06-01
Series:Applied Sciences
Subjects:
mass–energy profiles
mass spectrometry (MS)
quantitative structure–fragmentation relationship (QSFR)
molecule recognition
diastereomers
Online Access:https://www.mdpi.com/2076-3417/13/13/7530

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