| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1181071 | Chemometrics and Intelligent Laboratory Systems | 2013 | 8 Pages |
•User friendly GUI-based software for HR PTR-TOF-MS data analysis•Combined Poisson counting statistics and dead time correction•Accurate mass axis calibration•Iterative residual peak analysis that detects up to 5 isobaric peaks per unit m/z•Time series analyses of both low and high mass and time resolution data
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.
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