Related Experiment Video
Updated: Jun 25, 2025

A Strategy for Sensitive, Large Scale Quantitative Metabolomics
Published on: May 27, 2014
A mass defect-based approach for the automatic construction of peak lists for databases of mass spectra with limited
Mouad Daoudi1,2, Nicolas Nuns3, Philipp Schiffmann2
1Univ. Lille, CNRS, UMR 8522 - PC2A - Physicochimie des Processus de Combustion et de l'Atmosphère, Lille, France.
Rationale:
This study has developed a data processing protocol based on mass defect analysis for the automatic construction of unique peak lists addressing the need for the fast and efficient treatment of databases of mass spectra with limited mass resolution.
Methods:
The data processing protocol, implemented in MATLAB, is tested on a database of 126 mass spectra obtained from time-of-flight secondary ion mass spectrometry analysis of the exhaust of a laboratory diesel miniCAST burner deposited on Ti substrates.
Results:
The data processing protocol converts the mass spectra into a data matrix suitable for chemometrics (peak list) by combining mass defect analysis and multivariate analysis. In particular, the role of the mass defect analysis is expanded to improve mass calibration and automate the construction of the peak list.
Conclusions:
In this context, mass defect analysis becomes an invaluable technique for the efficient processing of databases of mass spectra with limited mass resolution by allowing the fast and automated construction of a peak list common to all mass spectra, by improving the mass calibration, and finally by reducing the number of molecular formulae consistent with a given accurate mass, thus facilitating the identification of unknown ions.
More Related Videos
Related Concept Videos
Mass Spectrum: Interpretation
To...
Mass Analyzers: Overview
High-Resolution Mass Spectrometry (HRMS)
Mass Spectrum
Mass Spectrometry: Isotope Effect
Mass Spectrometry: Overview

