Fully automatic and precise data analysis developed for time-of-flight mass spectrometry

Meyer, Stefan; Riedo, Andreas; Neuland, Maike Brigitte; Tulej, Marek; Wurz, Peter (2017). Fully automatic and precise data analysis developed for time-of-flight mass spectrometry. Journal of mass spectrometry, 52(9), pp. 580-590. Wiley 10.1002/jms.3964

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Scientific objectives of current and future space missions are focused on the investigation of the origin and evolution of the solar system with the particular emphasis on habitability and signatures of past and present life. For in situ measurements of the chemical composition of solid samples on planetary surfaces, the neutral atmospheric gas and the thermal plasma of planetary atmospheres, the application of mass spectrometers making use of time-of-flight mass analysers is a technique widely used. However, such investigations imply measurements with good statistics and, thus, a large amount of data to be analysed. Therefore, faster and especially robust automated data analysis with enhanced accuracy is required. In this contribution, an automatic data analysis software, which allows fast and precise quantitative data analysis of time-of-flight mass spectrometric data, is presented and discussed in detail. A crucial part of this software is a robust and fast peak finding algorithm with a consecutive numerical integrationmethod allowing precise data analysis.We tested our analysis softwarewith data fromdifferent
time-of-flight mass spectrometers and different measurement campaigns thereof. The quantitative analysis of isotopes, using automatic data analysis, yields results with an accuracy of isotope ratios up to 100 ppm for a signal-to-noise ratio (SNR) of 10⁴. We show that the accuracy of isotope ratios is in fact proportional to SNR⁻¹. Furthermore, we observe that the accuracy of isotope ratios is inversely proportional to the mass resolution. Additionally, we show that the accuracy of isotope ratios is depending on
the sample width Ts by Ts 0.5.

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