Author, as appears in the article.: Baquer, Gerard; Semente, Lluc; Garcia-Altares, Maria; Lee, Young Jin; Chaurand, Pierre; Correig, Xavier; Rafols, Pere;

Department: Enginyeria Electrònica, Elèctrica i Automàtica

e-ISSN: 1758-2946

URV's Author/s: Baquer Gómez, Gerard Sergi / Correig Blanchar, Francesc Xavier / Ràfols Soler, Pere

Keywords: Spectral processing Spatial metabolomics Small-molecule analysis Silver-assisted laser/desorption ionization Resolution Overlapping-signal detection Ms Matrix annotation Mass spectrometry imaging Fingermarks Desorption-ionization

Abstract: Mass spectrometry imaging (MSI) has become a mature, widespread analytical technique to perform non-targeted spatial metabolomics. However, the compounds used to promote desorption and ionization of the analyte during acquisition cause spectral interferences in the low mass range that hinder downstream data processing in metabolomics applications. Thus, it is advisable to annotate and remove matrix-related peaks to reduce the number of redundant and non-biologically-relevant variables in the dataset. We have developed rMSIcleanup, an open-source R package to annotate and remove signals from the matrix, according to the matrix chemical composition and the spatial distribution of its ions. To validate the annotation method, rMSIcleanup was challenged with several images acquired using silver-assisted laser desorption ionization MSI (AgLDI MSI). The algorithm was able to correctly classify m/z signals related to silver clusters. Visual exploration of the data using Principal Component Analysis (PCA) demonstrated that annotation and removal of matrix-related signals improved spectral data post-processing. The results highlight the need for including matrix-related peak annotation tools such as rMSIcleanup in MSI workflows.

Thematic Areas: Química Physical and theoretical chemistry Library and information sciences Computer science, interdisciplinary applications Computer science, information systems Computer science applications Computer graphics and computer-aided design Ciencias sociales Chemistry, multidisciplinary Biotecnología

licence for use: https://creativecommons.org/licenses/by/3.0/es/

Author's mail: xavier.correig@urv.cat pere.rafols@urv.cat gerard.baquer@estudiants.urv.cat gerard.baquer@estudiants.urv.cat

Author identifier: 0000-0002-6902-3054 0000-0002-9240-4058 0000-0002-4433-4972 0000-0002-4433-4972

Record's date: 2023-02-23

Papper version: info:eu-repo/semantics/publishedVersion

Link to the original source: https://jcheminf.biomedcentral.com/articles/10.1186/s13321-020-00449-0

Licence document URL: http://repositori.urv.cat/ca/proteccio-de-dades/

Papper original source: Journal Of Cheminformatics. 12 (1): 45-

APA: Baquer, Gerard; Semente, Lluc; Garcia-Altares, Maria; Lee, Young Jin; Chaurand, Pierre; Correig, Xavier; Rafols, Pere; (2020). rMSIcleanup: an open-source tool for matrix-related peak annotation in mass spectrometry imaging and its application to silver-assisted laser desorption/ionization. Journal Of Cheminformatics, 12(1), 45-. DOI: 10.1186/s13321-020-00449-0

Article's DOI: 10.1186/s13321-020-00449-0

Entity: Universitat Rovira i Virgili

Journal publication year: 2020

Publication Type: Journal Publications