Open-source for Raman spectroscopy harmonisation
Publication category: Poster
Authors: Georgi Georgiev, Dirk Lelinger, Luchesar Iliev, Vedrin Jeliazkov, Miguel Banares, Raquel Portela, Nina Jeliazkova
Publication date: 13 June 2023
DOI: https://doi.org/10.5281/zenodo.8029032
Language: English
Abstract:
Raman spectroscopy is becoming a key technology used in the research and development for characterization of materials. Ideally, spectra should be comparable and linked to specific material properties. However, in real life, Raman spectra differ between instruments and depend on the spectrometer, optical path, or sample environment, among others, and only a limited number of calibration standards for Raman spectroscopy are available to date (10.1177/00037028221090988). The CHARISMA EU’s Horizon 2020 project (No. 952921) aims to harmonize and standardize characterization by Raman spectroscopy, including hardware, measurement protocols, and in silico methods, enabling end users to share digital spectral data through a FAIR database across domains and across the entire life cycle of diverse products.
We present https://github.com/h2020charisma/ramanchada2, an open-source, MIT-licensed, Python package that collects existing and novel state-of-the-art algorithms allowing the users to process Raman spectra, perform energy and efficiency calibrations and generate synthetic spectra based on user specification and/or data from DFT simulations. Installation with pip is available.ramanchada2 is used as a core dependency of a FAIR Raman database, implemented as a Python API with a cloud backend and HDF5 storage for Raman spectra and metadata. The metadata query and spectra search API is compatible with the eNanoMapper database and the NanoSafety Data Interface 10.1038/s41565-021-00911-6.
To facilitate Raman spectra analysis by end users, we are also developing oranchada, an user friendly wrapper of all ramanchada2 functionality. It is available as an add-on for the popular data mining software Orange https://github.com/h2020charisma/oranchada.
For the harmonisation of Raman spectroscopy terminology, a collaboratively edited knowledge base is established at https://wiki.charisma.ideaconsult.net/. It is implemented with Wikibase, an extension for MediaWiki.
