Project code: 2021 SGR 00705
Keywords: Uncertainty estimation Standard error Spectroscop Prediction uncertainty Partial least-squares Near-infrared spectroscopy Multivariate measurement error Multivariate classification Multivariate calibration Linear-regression Exploratory analysis Detection limits Classification methods Chemometric models Chemical-dat Analytical figures
Record's date: 2024-12-07
Papper version: info:eu-repo/semantics/publishedVersion
Papper original source: Trac-Trends In Analytical Chemistry. 181 118051-
APA: Giussani, Barbara; Gorla, Giulia; Ezenarro, Jokin; Riu, Jordi; Boque, Ricard (2024). Navigating the complexity: Managing multivariate error and uncertainties in spectroscopic data modelling. Trac-Trends In Analytical Chemistry, 181(), 118051-. DOI: 10.1016/j.trac.2024.118051
Licence document URL: https://repositori.urv.cat/ca/proteccio-de-dades/
Acronym: CHEMOSENS
Publication Type: Journal Publications
Project code 3: MICIU/AEI/10.13039/501100011033/
Project code 4: PID2022-136649OBI00
Author, as appears in the article.: Giussani, Barbara; Gorla, Giulia; Ezenarro, Jokin; Riu, Jordi; Boque, Ricard
Department: Química Analítica i Química Orgànica
URV's Author/s: Boqué Martí, Ricard / EZENARRO GARATE, JOKIN / Riu Rusell, Jordi
Abstract: Spectroscopy and chemometrics, supported by computer science, have yielded promising outcomes, as evidenced by trends observed in literature searches. However, while researchers meticulously construct chemometric models for exploratory, quantitation and classification purposes, the investigation of data quality, particularly error analysis, remains less frequent. Understanding and quantifying measurement errors is crucial for robust spectroscopic modeling and uncertainty estimation. By unraveling complexities related to multivariate errors and uncertainties in spectroscopic data, the scientific community is empowered to extract reliable information from spectroscopic analyses, paving the way for enhanced analytical practices. This review underscores the necessity for the scientific community to integrate error analysis and uncertainty estimation into multivariate analysis methods, offering tailored solutions for diverse data types and analysis objectives.
Program founding action 2: Contratos de personal investigador predoctoral en formación
Thematic Areas: Spectroscopy Química Medicina ii Interdisciplinar Farmacia Environmental chemistry Engenharias iv Engenharias iii Engenharias ii Ciências biológicas ii Ciências biológicas i Ciências ambientais Ciências agrárias i Ciência de alimentos Chemistry, analytical Biotecnología Astronomia / física Analytical chemistry
licence for use: https://creativecommons.org/licenses/by/3.0/es/
Founding program action 4: Una manera de hacer Europa
Author's mail: ricard.boque@urv.cat jordi.riu@urv.cat jokin.ezenarro@urv.cat
Author identifier: 0000-0001-7311-4824 0000-0001-5823-9223 0000-0001-9234-7877
Project code 2: 2021PMF-BS-12
Founding program 2: Universitat Rovira i Virgili - Banco Santander
Funding program: SGR - Departament de Recerca i Universitats, Generalitat de Catalunya
Founding program 4: FEDER
Entity: Universitat Rovira i Virgili
Journal publication year: 2024
Funding program action: Chemometrics and Sensorics for Analytical Solutions
Repositori URV