ReactPyR: a python workflow for ReactIR allows for quantification of the stability of sensitive compounds in air

Abstract

The digitalisation of air-sensitive chemistry remains an underexplored frontier, largely due to the binary and qualitative classification of compounds as either “air-sensitive” or “air-stable”. This lack of quantitative data not only limits reproducibility and mechanistic understanding but also introduces significant time and cost burdens associated with unnecessary or overly cautious handling procedures. In this work, we present a modular digital workflow that integrates automated liquid handling, stirring, and in situ ReactIR spectroscopy to systematically assess and quantify the air-sensitivity of commercial hexamethyldisilazide salts. This approach enables reproducible, high-resolution degradation profiling and uncovers mechanistic trends that are unfeasible through conventional methods. Central to our workflow is ReactPyR, a Python package that provides programmable control of the ReactIR platform and seamless integration with digital laboratory infrastructure. Together, these advances demonstrate how automation can accelerate data collection to enhance the study and handling of reactive chemical systems.