Repositori institucional URV
| URV's Author/s: | Boqué Martí, Ricard / EZENARRO GARATE, JOKIN / Riu Rusell, Jordi |
| Author, as appears in the article.: | Giussani, Barbara; Gorla, Giulia; Ezenarro, Jokin; Riu, Jordi; Boque, Ricard |
| 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 |
| Journal publication year: | 2024 |
| Publication Type: | Journal Publications |
| 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 |
| Papper original source: | Trac-Trends In Analytical Chemistry. 181 118051- |
| 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. |
| Article's DOI: | 10.1016/j.trac.2024.118051 |
| Link to the original source: | https://www.sciencedirect.com/science/article/pii/S016599362400534X?via%3Dihub |
| Papper version: | info:eu-repo/semantics/publishedVersion |
| licence for use: | https://creativecommons.org/licenses/by/3.0/es/ |
| Department: | Química Analítica i Química Orgànica |
| Licence document URL: | https://repositori.urv.cat/ca/proteccio-de-dades/ |
| 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 |
| 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 |
| Funding program: | SGR - Departament de Recerca i Universitats, Generalitat de Catalunya |
| Funding program action: | Chemometrics and Sensorics for Analytical Solutions |
| Acronym: | CHEMOSENS |
| Project code: | 2021 SGR 00705 |
| Founding program 2: | Universitat Rovira i Virgili - Banco Santander |
| Program founding action 2: | Contratos de personal investigador predoctoral en formación |
| Project code 2: | 2021PMF-BS-12 |
| Project code 3: | MICIU/AEI/10.13039/501100011033/ |
| Founding program 4: | FEDER |
| Founding program action 4: | Una manera de hacer Europa |
| Project code 4: | PID2022-136649OBI00 |
| Entity: | Universitat Rovira i Virgili |
| Record's date: | 2024-12-07 |
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