In Silico Tandem Mass Spectrometer: an Analytical and Fundamental Tool - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Chemistry–Methods Année : 2021

In Silico Tandem Mass Spectrometer: an Analytical and Fundamental Tool

Andrea Carrà
  • Fonction : Auteur
Riccardo Spezia

Résumé

In this article, we summarize some aspects of the recently developed computational approach to model and predict collision induced dissociation mass spectra. In particular, we describe how initial conditions can be set to model fragmentation conditions and then obtain different results from the analysis of an ensemble of reactive trajectories. This approach was studied and validated on different systems, from small organic molecules to large biomolecules. Recently an iterative procedure was proposed to increase the fragmentation sampling, reducing computational time and providing a more comprehensive fragmentation pattern. All these fundamental developments are at the basis of the application of this approach to analytical problems. One important and possible outcome will be in creating an in silico data base which will be an useful complement to the experimental ones. This is discussed within other possible future outlooks.
Fichier principal
Vignette du fichier
2021_ChemistryMethods.pdf (749.13 Ko) Télécharger le fichier
Origine : Fichiers éditeurs autorisés sur une archive ouverte

Dates et versions

hal-03138282 , version 1 (11-02-2021)

Identifiants

Citer

Andrea Carrà, Riccardo Spezia. In Silico Tandem Mass Spectrometer: an Analytical and Fundamental Tool. Chemistry–Methods, 2021, 1, pp.123 - 130. ⟨10.1002/cmtd.202000071⟩. ⟨hal-03138282⟩
94 Consultations
106 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More