A new software tool for the analysis of high resolution PTR-TOF mass spectra - Archive ouverte HAL
Article Dans Une Revue Chemometrics and Intelligent Laboratory Systems Année : 2013

A new software tool for the analysis of high resolution PTR-TOF mass spectra

M. Muller
  • Fonction : Auteur
AIR
T. Mikoviny
  • Fonction : Auteur
W. Jud
  • Fonction : Auteur
B. d'Anna
A. Wisthaler
  • Fonction : Auteur

Résumé

The High Resolution Proton-Transfer-Reaction Time-of-Flight Mass Spectrometer (HR PTR-TOF-MS) is a powerful analytical tool used by various scientific communities for real-time measurements of volatile organic compounds (VOC). The analysis of HR PTR-TOF-MS data is, however, particularly demanding because of the large amount of complex data being generated. Based on recently developed or described mathematical methods, we have produced a new software tool, the PTR-TOF Data Analyzer, which greatly facilitates the data analysis process. The new software solution allows for i) a combined Poisson counting statistics and dead time correction of ion count rates, ii) accurate mass axis calibration, iii) an iterative residual peak analysis that detects up to 5 isobaric peaks per unit m/z, iv) time series analysis of both low and high mass and time resolution data and v) visualization of analysis results for fast quality assurance checks. After having been successfully tested by a group of users with different application needs, the PTR-TOF Data Analyzer is made generally available to the scientific community. This will improve the user-friendliness of the PTR-TOF-MS technique and facilitate scientific work with this new analytical mass spectrometer. (C) 2013 Elsevier B.V. All rights reserved.

Dates et versions

hal-00877331 , version 1 (28-10-2013)

Identifiants

Citer

M. Muller, T. Mikoviny, W. Jud, B. d'Anna, A. Wisthaler. A new software tool for the analysis of high resolution PTR-TOF mass spectra. Chemometrics and Intelligent Laboratory Systems, 2013, 127, pp.158-165. ⟨10.1016/j.chemolab.2013.06.011⟩. ⟨hal-00877331⟩
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