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Use of modern computational methods and neural networks to optimize methods for LC/MS/MS analysis of military-relevant organophosphorus compounds
Dušan Trefilík
Jazyk angličtina Země Česko
- MeSH
- chemické bojové látky analýza chemie MeSH
- chemické techniky analytické metody MeSH
- chromatografie kapalinová metody MeSH
- hmotnostní spektrometrie s elektrosprejovou ionizací metody MeSH
- hmotnostní spektrometrie metody MeSH
- lidé MeSH
- neuronové sítě MeSH
- organofosfáty * analýza chemie MeSH
- Check Tag
- lidé MeSH
The search for the optimal instrumental settings of conditions in chemical analysis is typically a lengthy process. This article proposes the use of neural networks for this purpose, particularly in relation to determining the optimal conditions for the analysis of substances under study using LC/MS/MS and ESI technologies, based on the knowledge of their fundamental properties, referred to as universal descriptors. The work focuses on finding such analysis conditions that maximize the precursor ion signal. The paper specifically addresses the question of whether the results obtained from one type of analyte can be used for neural-interpolated prediction of optimal conditions for similar analytes.
Citace poskytuje Crossref.org
Literatura
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