PRISMA: A Robust and Intuitive Tool for High-Throughput Processing of Chemical Spectra
Journal article, 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.

operando spectroscopy

software

high throughput analysis

in situ spectroscopy

electrochemical energy storage

Author

Eibar Flores

Technical University of Denmark (DTU)

Nataliia Mozhzhukhina

Chalmers, Physics, Materials Physics

Xinyu Li

Technical University of Denmark (DTU)

Poul Norby

Technical University of Denmark (DTU)

Aleksandar Matic

Chalmers, Physics, Materials Physics

Tejs Vegge

Technical University of Denmark (DTU)

Chemistry-Methods

26289725 (eISSN)

Vol. 2 10 e202100094

Battery Interface Genome - Materials Acceleration Platform - BIG-MAP

European Commission (EC) (EC/H2020/957189), 2020-09-01 -- 2023-08-31.

Areas of Advance

Energy

Subject Categories

Energy Systems

Computer Systems

DOI

10.1002/cmtd.202100094

More information

Latest update

4/2/2024 1