oa ISOTOPY: A Novel Software for Stable Isotope Research in Organic Geochemistry with ORBITRAP-MS

Stable isotopes have long been used to study petroleum accumulation and basin modeling, with Isotope Ratio Mass Spectrometry (IRMS) as the standard method. Since 2017, Orbitrap-MS has gained traction for isotopic ratio analysis.

To streamline this process, our team developed IsotoPy, a software designed for automated isotopic data processing from Orbitrap-MS. It consists of (1) an automated workflow integrating statistical methods, (2) a Python framework supporting batch processing, and (3) a user-friendly interface requiring no programming skills. The software ensures data validation, facilitates decision-making, and generates graphical and tabular outputs for isotopic analysis of H, C, N, O, and S.

A case study using benzoic acid demonstrated IsotoPy’s precision. Data processing included outlier removal, acquisition error analysis, and shot-noise evaluation. The calculated d¹³C value (-28.38‰, SD 1.36‰) closely matched IRMS results, proving the software’s reliability.

By automating complex analyses, IsotoPy improves accuracy and efficiency in organic geochemistry, aiding petroleum characterization and fraud detection. It represents a significant advancement in isotopic ratio analysis, benefiting both research and industry.