Simulating Collision-Induced Dissociation Tandem Mass Spectrometry (CID-MS/MS) for the Blood Exposome Database Using Quantum Chemistry Methods - A Pilot Study

A significant number of compounds in exposome databases and chemical inventories lack mass spectral data due to the nonavailability of reference standards. To address this limitation, computational chemistry methods can be utilized to extend mass spectral libraries for a set of chemicals. In this pi...

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Hlavní autor:	Jesi Lee (5743187) (author)
Další autoři:	Dinesh Barupal (22140245) (author)
Vydáno:	2025
Témata:	Biophysics Biochemistry Genetics Pharmacology Biotechnology Inorganic Chemistry Space Science Biological Sciences not elsewhere classified Mathematical Sciences not elsewhere classified Chemical Sciences not elsewhere classified Information Systems not elsewhere classified optimizing simulation parameters improved compound annotation scalable computational framework reasonable computational cost workflow produced high defined coverage criteria blood exposome database based software qcxms spectral library expansion computational chemistry methods spectral coverage computational efficiency workflow provides nist23 library integrates qcxms exposome databases yielding 71 simulating collision silico </ significant number results highlight reference standards protomeric diversity practical strategy pilot study molecular structures generate collision employed quantum additional tools
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Simulating Collision-Induced Dissociation Tandem Mass Spectrometry (CID-MS/MS) for the Blood Exposome Database Using Quantum Chemistry Methods - A Pilot Study

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