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

Area of Science:

• Planetary Science and Astrobiology
• Analytical Chemistry
• Space Mission Instrumentation

Background:

• Space missions aim to understand solar system origins, evolution, and habitability.
• In situ chemical analysis of planetary samples often uses time-of-flight mass spectrometry.
• Current data analysis methods require improvement in speed, robustness, and accuracy for large datasets.

Purpose of the Study:

• To present and detail an automated data analysis software for time-of-flight mass spectrometry.
• To enable fast, precise, and accurate quantitative analysis of complex space mission data.
• To enhance the investigation of planetary composition, habitability, and potential biosignatures.

Main Methods:

• Development of a robust and fast peak finding algorithm.
• Implementation of a consecutive numerical integration method for precise data quantification.
• Testing the software with data from various time-of-flight mass spectrometers and missions.

Main Results:

• The automated software achieves high accuracy (up to 100 ppm) for isotope ratio analysis.
• Accuracy is proportional to signal-to-noise ratio (SNR) and inversely proportional to mass resolution.
• Isotope ratio accuracy also depends on sample width (T_s^0.5).

Conclusions:

• The developed software offers a significant advancement in analyzing space mission mass spectrometry data.
• Automated analysis improves efficiency and accuracy for in situ planetary investigations.
• This tool supports the search for habitability and life signatures in the solar system.