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

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.