PRISMA: A Robust and Intuitive Tool for High-Throughput Processing of Chemical Spectra

Artikel i vetenskaplig tidskrift, 2022

Here we introduce PRISMA, an open-source tool to rapidly analyse large numbers of spectra into meaningful spectroscopic trends. PRISMA follows a human-in-the-loop workflow, where the user interacts with an intuitive graphical user interface to control multiple steps in the spectrum analysis process: trimming, baseline correction, and peak fitting. The tool outputs the results in an easy-to-read csv format within seconds. We describe the functionalities implemented in PRISMA and test its capabilities with three experimental cases relevant to the study of Electrochemical energy storage and conversion devices: a temperature-dependent Raman measurement of phase transitions, a linear Raman mapping of a graphite composite electrode, and an operando X-ray diffraction experiment of lithium nickel oxide composite battery electrode. The case studies demonstrate the robustness of the app and its ability to unearth insightful trends in peak parameters, which are easier to represent, interpret and further analyse with more advanced techniques.