SOFTWARE
MCR-ALS Toolbox: An advanced tool based on the Multivariate Curve Resolution – Alternating Least Squares (MCR-ALS) method. It enables the resolution of complex mixtures through multivariate decomposition, allowing for the analysis of spectroscopic, chromatographic, and chemical imaging data with flexibility in applying constraints.
MCR-ALS Toolbox 2.0 available at:
- www.mcrals.info
- zenodo.org/records/6334791
ROI-MS (with ROIMCR): Software designed for the extraction and analysis of Regions of Interest (ROI) in mass spectrometry (MS) data. Its integration with ROIMCR enhances the identification of chemical patterns in complex samples, optimizing the processing of large datasets for applications in metabolomics and environmental analysis.
ROI-MS available at:
- www.mcrals.info
- zenodo.org/records/6953929
SigSel: A specialized tool for selecting relevant signals within spectroscopic and chemometric datasets. Its algorithm improves data interpretation by highlighting the most informative variables and reducing noise, facilitating better modeling and sample classification.
SigSel available at:
- github.com/cplqam/SigSel
MSIdent: Software aimed at compound identification in mass spectrometry through multivariate decomposition techniques and data alignment. It provides an efficient platform for characterizing compounds in complex samples, aiding in the detection and assignment of chemical species with high precision.
MSident available at:
- github.com/cplqam/GUI
Patents
Inventors: Sandra Bermejo, Ramon Bragos, Silvia Lacorte.
Title: Device for water and air decontamination and disinfection.
Reference 23-1439-W. 2024. UPC/CSIC
OTHER WEBSITES
MCR-ALS website: www.mcrals.info
SCERA project website: www.scera-project.com