Menéndez-Pedriza, A., Molina-Millán, L., Cuypers, E., Cillero-Pastor, B., Navarro-Martín, L., Jaumot, J., & Heeren, R. M. A. (2025). Advancing environmental toxicology: The role of mass spectrometry imaging. Trends in Environmental Analytical Chemistry, 45, e00253. https://doi.org/10.1016/j.teac.2024.e00253

Pyambri, M., Jaumot, J., & Bedia, C. (2025). Toxicity Assessment of Organophosphate Flame Retardants Using New Approach Methodologies. Toxics, 13(4), 297. https://doi.org/10.3390/toxics13040297

Menéndez-Pedriza, A., Blázquez, M., Navarro-Martín, L., & Jaumot, J. (2025). Mapping shared and unique features in spatial transcriptomics through multivariate curve resolution. Microchemical Journal, 212, 113189. https://doi.org/10.1016/j.microc.2025.113189

Perez-Lopez, C., Ginebreda, A., Jaumot, J., Yamamoto, F. Y., Barcelo, D., & Tauler, R. (2024). MSident: Straightforward identification of chemical compounds from MS-resolved spectra. Chemometrics and Intelligent Laboratory Systems, 245, 105063. https://doi.org/10.1016/j.chemolab.2024.105063

Zöhrer, B., Gómez, C., Jaumot, J., Idborg, H., Torekov, S. S., Wheelock, Å. M., Wheelock, C. E., & Checa, A. (2024). Cohort-based strategies as an in-house tool to evaluate and improve phenotyping robustness of LC–MS/MS lipidomics platforms. Analytical and Bioanalytical Chemistry, 416(25), 5485–5496. https://doi.org/10.1007/s00216-024-05404-8

Pérez-Cova, M., Bedia, C., Checa, A., Meister, I., Tauler, R., Wheelock, C. E., & Jaumot, J. (2024). Metabolomic and sphingolipidomic profiling of human hepatoma cells exposed to widely used pharmaceuticals. Journal of Pharmaceutical and Biomedical Analysis, 249, 116378. https://doi.org/10.1016/j.jpba.2024.116378

Pyambri, M., Lacorte, S., Jaumot, J., & Bedia, C. (2023). Effects of Indoor Dust Exposure on Lung Cells: Association of Chemical Composition with Phenotypic and Lipid Changes in a 3D Lung Cancer Cell Model. Environmental Science & Technology, 57(49), 20532–20541. https://doi.org/10.1021/acs.est.3c07573

Menéndez-Pedriza, A., Navarro-Martín, L., & Jaumot, J. (2023). A novel multivariate curve resolution based strategy for multi-omic integration of toxicological data. Chemometrics and Intelligent Laboratory Systems, 242, 104999. https://doi.org/10.1016/j.chemolab.2023.104999

Pérez-Cova, M., Platikanov, S., Tauler, R., & Jaumot, J. (2022). Quantification Strategies for Two-Dimensional Liquid Chromatography Datasets Using Regions of Interest and Multivariate Curve Resolution Approaches. SSRN Electronic Journal. https://doi.org/10.2139/ssrn.4074787

Menéndez-Pedriza, A., Jaumot, J., & Bedia, C. (2022). Lipidomic analysis of single and combined effects of polyethylene microplastics and polychlorinated biphenyls on human hepatoma cells. Journal of Hazardous Materials, 421, 126777. https://doi.org/10.1016/j.jhazmat.2021.126777

Pérez-Cova, M., Platikanov, S., Stoll, D. R., Tauler, R., & Jaumot, J. (2022). Comparison of Multivariate ANOVA-Based Approaches for the Determination of Relevant Variables in Experimentally Designed Metabolomic Studies. Molecules, 27(10), 3304. https://doi.org/10.3390/molecules27103304

Pérez-Cova, M., Tauler, R., & Jaumot, J. (2022). Adverse Effects of Arsenic Uptake in Rice Metabolome and Lipidome Revealed by Untargeted Liquid Chromatography Coupled to Mass Spectrometry (LC-MS) and Regions of Interest Multivariate Curve Resolution. Separations, 9(3), 79. https://doi.org/10.3390/separations9030079

Jaumot, J., & Bedia, C. (2021). Introduction to Data Analysis in Omics Sciences. Comprehensive Foodomics, 226–240. https://doi.org/10.1016/b978-0-08-100596-5.22901-6

Pérez-Cova, M., Jaumot, J., & Tauler, R. (2021). Untangling comprehensive two-dimensional liquid chromatography data sets using regions of interest and multivariate curve resolution approaches. TrAC Trends in Analytical Chemistry, 137, 116207. https://doi.org/10.1016/j.trac.2021.116207

Pérez-Cova, M., Bedia, C., Stoll, D. R., Tauler, R., & Jaumot, J. (2021). MSroi: A pre-processing tool for mass spectrometry-based studies. Chemometrics and Intelligent Laboratory Systems, 215, 104333. https://doi.org/10.1016/j.chemolab.2021.104333

Pérez-Cova, M., Tauler, R., & Jaumot, J. (2020). Chemometrics in comprehensive two-dimensional liquid chromatography: A study of the data structure and its multilinear behavior. Chemometrics and Intelligent Laboratory Systems, 201, 104009. https://doi.org/10.1016/j.chemolab.2020.104009

Jaumot, J., & Bedia, C. (2020). Mass Spectrometry Imaging: Chemometric Data Analysis. Comprehensive Chemometrics, 381–394. https://doi.org/10.1016/b978-0-12-409547-2.14599-8

Pérez-Cova, M., Tauler, R., & Jaumot, J. (2020). Two-Dimensional Liquid Chromatography in Metabolomics and Lipidomics. Metabolomics, 25–47. https://doi.org/10.1007/978-1-0716-0864-7_3

Navarro-Reig, M., Tauler, R., Iriondo-Frias, G., & Jaumot, J. (2019). Untargeted lipidomic evaluation of hydric and heat stresses on rice growth. Journal of Chromatography B, 1104, 148–156. https://doi.org/10.1016/j.jchromb.2018.11.018

Gorrochategui, E., Jaumot, J., & Tauler, R. (2019). ROIMCR: a powerful analysis strategy for LC-MS metabolomic datasets. BMC Bioinformatics, 20(1). https://doi.org/10.1186/s12859-019-2848-8

Felten, J., Hall, H., Jaumot, J., Tauler, R., de Juan, A., & Gorzsás, A. (2019). Addendum: Vibrational spectroscopic image analysis of biological material using multivariate curve resolution–alternating least squares (MCR-ALS). Nature Protocols, 14(10), 3032–3032. https://doi.org/10.1038/s41596-019-0196-9

Gilabert, A., Geraudie, P., Jaumot, J., & Porte, C. (2019). Partial characterization of the lipidome of the cold-water scallop, Chlamys islandica. Environmental Science and Pollution Research, 27(2), 1475–1484. https://doi.org/10.1007/s11356-019-06751-1

Benavente, F., Pero-Gascon, R., Pont, L., Jaumot, J., Barbosa, J., & Sanz-Nebot, V. (2018). Identification of antihypertensive peptides in nutraceuticals by capillary electrophoresis-mass spectrometry. Journal of Chromatography A, 1579, 129–137. https://doi.org/10.1016/j.chroma.2018.10.018

Navarro‐Reig, M., Bedia, C., Tauler, R., & Jaumot, J. (2018). Chemometric Strategies for Peak Detection and Profiling from Multidimensional Chromatography. PROTEOMICS, 18(18). Portico. https://doi.org/10.1002/pmic.201700327

Ortiz-Villanueva, E., Jaumot, J., Martínez, R., Navarro-Martín, L., Piña, B., & Tauler, R. (2018). Assessment of endocrine disruptors effects on zebrafish (Danio rerio) embryos by untargeted LC-HRMS metabolomic analysis. Science of The Total Environment, 635, 156–166. https://doi.org/10.1016/j.scitotenv.2018.03.369

Navarro-Reig, M., Jaumot, J., & Tauler, R. (2018). An untargeted lipidomic strategy combining comprehensive two-dimensional liquid chromatography and chemometric analysis. Journal of Chromatography A, 1568, 80–90. https://doi.org/10.1016/j.chroma.2018.07.017

Pont, L., Sanz-Nebot, V., Vilaseca, M., Jaumot, J., Tauler, R., & Benavente, F. (2018). A chemometric approach for characterization of serum transthyretin in familial amyloidotic polyneuropathy type I (FAP-I) by electrospray ionization-ion mobility mass spectrometry. Talanta, 181, 87–94. https://doi.org/10.1016/j.talanta.2017.12.072

Navarro-Reig, M., Jaumot, J., Baglai, A., Vivó-Truyols, G., Schoenmakers, P. J., & Tauler, R. (2017). Untargeted Comprehensive Two-Dimensional Liquid Chromatography Coupled with High-Resolution Mass Spectrometry Analysis of Rice Metabolome Using Multivariate Curve Resolution. Analytical Chemistry, 89(14), 7675–7683. https://doi.org/10.1021/acs.analchem.7b01648

Lyonnais, S., Tarrés-Solé, A., Rubio-Cosials, A., Cuppari, A., Brito, R., Jaumot, J., Gargallo, R., Vilaseca, M., Silva, C., Granzhan, A., Teulade-Fichou, M.-P., Eritja, R., & Solà, M. (2017). The human mitochondrial transcription factor A is a versatile G-quadruplex binding protein. Scientific Reports, 7(1). https://doi.org/10.1038/srep43992

Navarro-Reig, M., Ortiz-Villanueva, E., Tauler, R., & Jaumot, J. (2017). Modelling of Hydrophilic Interaction Liquid Chromatography Stationary Phases Using Chemometric Approaches. Metabolites, 7(4), 54. https://doi.org/10.3390/metabo7040054

Navarro-Reig, M., Jaumot, J., Piña, B., Moyano, E., Galceran, M. T., & Tauler, R. (2017). Metabolomic analysis of the effects of cadmium and copper treatment in Oryza sativa L. using untargeted liquid chromatography coupled to high resolution mass spectrometry and all-ion fragmentation. Metallomics, 9(6), 660–675. https://doi.org/10.1039/c6mt00279j

Ortiz-Villanueva, E., Navarro-Martín, L., Jaumot, J., Benavente, F., Sanz-Nebot, V., Piña, B., & Tauler, R. (2017). Metabolic disruption of zebrafish (Danio rerio) embryos by bisphenol A. An integrated metabolomic and transcriptomic approach. Environmental Pollution, 231, 22–36. https://doi.org/10.1016/j.envpol.2017.07.095

Ortiz-Villanueva, E., Benavente, F., Piña, B., Sanz-Nebot, V., Tauler, R., & Jaumot, J. (2017). Knowledge integration strategies for untargeted metabolomics based on MCR-ALS analysis of CE-MS and LC-MS data. Analytica Chimica Acta, 978, 10–23. https://doi.org/10.1016/j.aca.2017.04.049

Lyonnais, S., Tarrés-Solé, A., Rubio-Cosials, A., Cuppari, A., Brito, R., Jaumot, J., Gargallo, R., Vilaseca, M., Silva, C., Granzhan, A., Teulade-Fichou, M.-P., Eritja, R., & Solà, M. (2017). Correction: Corrigendum: The human mitochondrial transcription factor A is a versatile G-quadruplex binding protein. Scientific Reports, 7(1). https://doi.org/10.1038/srep45948

Ortiz-Villanueva, E., Navarro-Reig, M., Jaumot, J., & Tauler, R. (2017). Chemometric evaluation of hydrophilic interaction liquid chromatography stationary phases: resolving complex mixtures of metabolites. Analytical Methods, 9(5), 774–785. https://doi.org/10.1039/c6ay02976k

Bedia, C., Tauler, R., & Jaumot, J. (2017). Analysis of multiple mass spectrometry images from different Phaseolus vulgaris samples by multivariate curve resolution. Talanta, 175, 557–565. https://doi.org/10.1016/j.talanta.2017.07.087

Pont, L., Benavente, F., Jaumot, J., Tauler, R., Alberch, J., Ginés, S., Barbosa, J., & Sanz‐Nebot, V. (2016). Metabolic profiling for the identification of Huntington biomarkers by on‐line solid‐phase extraction capillary electrophoresis mass spectrometry combined with advanced data analysis tools. ELECTROPHORESIS, 37(5–6), 795–808. Portico. https://doi.org/10.1002/elps.201500378

Gorrochategui, E., Jaumot, J., Lacorte, S., & Tauler, R. (2016). Data analysis strategies for targeted and untargeted LC-MS metabolomic studies: Overview and workflow. TrAC Trends in Analytical Chemistry, 82, 425–442. https://doi.org/10.1016/j.trac.2016.07.004

Bedia, C., Tauler, R., & Jaumot, J. (2016). Compression strategies for the chemometric analysis of mass spectrometry imaging data. Journal of Chemometrics, 30(10), 575–588. Portico. https://doi.org/10.1002/cem.2821

Navarro-Reig, M., Jaumot, J., van Beek, T. A., Vivó-Truyols, G., & Tauler, R. (2016). Chemometric analysis of comprehensive LC×LC-MS data: Resolution of triacylglycerol structural isomers in corn oil. Talanta, 160, 624–635. https://doi.org/10.1016/j.talanta.2016.08.005

Jaumot, J., Navarro, A., Faria, M., Barata, C., Tauler, R., & Piña, B. (2015). qRT-PCR evaluation of the transcriptional response of zebra mussel to heavy metals. BMC Genomics, 16(1). https://doi.org/10.1186/s12864-015-1567-4

Felten, J., Hall, H., Jaumot, J., Tauler, R., de Juan, A., & Gorzsás, A. (2015). Vibrational spectroscopic image analysis of biological material using multivariate curve resolution–alternating least squares (MCR-ALS). Nature Protocols, 10(2), 217–240. https://doi.org/10.1038/nprot.2015.008

Jaumot, J., & Tauler, R. (2015). Potential use of multivariate curve resolution for the analysis of mass spectrometry images. The Analyst, 140(3), 837–846. https://doi.org/10.1039/c4an00801d

Bedia, C., Dalmau, N., Jaumot, J., & Tauler, R. (2015). Phenotypic malignant changes and untargeted lipidomic analysis of long-term exposed prostate cancer cells to endocrine disruptors. Environmental Research, 140, 18–31. https://doi.org/10.1016/j.envres.2015.03.014

Jaumot, J., de Juan, A., & Tauler, R. (2015). MCR-ALS GUI 2.0: New features and applications. Chemometrics and Intelligent Laboratory Systems, 140, 1–12. https://doi.org/10.1016/j.chemolab.2014.10.003

Checa, A., Bedia, C., & Jaumot, J. (2015). Lipidomic data analysis: Tutorial, practical guidelines and applications. Analytica Chimica Acta, 885, 1–16. https://doi.org/10.1016/j.aca.2015.02.068

Navarro-Reig, M., Jaumot, J., García-Reiriz, A., & Tauler, R. (2015). Evaluation of changes induced in rice metabolome by Cd and Cu exposure using LC-MS with XCMS and MCR-ALS data analysis strategies. Analytical and Bioanalytical Chemistry, 407(29), 8835–8847. https://doi.org/10.1007/s00216-015-9042-2

Dalmau, N., Jaumot, J., Tauler, R., & Bedia, C. (2015). Epithelial-to-mesenchymal transition involves triacylglycerol accumulation in DU145 prostate cancer cells. Molecular BioSystems, 11(12), 3397–3406. https://doi.org/10.1039/c5mb00413f

Ortiz‐Villanueva, E., Jaumot, J., Benavente, F., Piña, B., Sanz‐Nebot, V., & Tauler, R. (2015). Combination of CE‐MS and advanced chemometric methods for high‐throughput metabolic profiling. ELECTROPHORESIS, 36(18), 2324–2335. Portico. https://doi.org/10.1002/elps.201500027

Benabou, S., Ferreira, R., Aviñó, A., González, C., Lyonnais, S., Solà, M., Eritja, R., Jaumot, J., & Gargallo, R. (2014). Solution equilibria of cytosine- and guanine-rich sequences near the promoter region of the n-myc gene that contain stable hairpins within lateral loops. Biochimica et Biophysica Acta (BBA) - General Subjects, 1840(1), 41–52. https://doi.org/10.1016/j.bbagen.2013.08.028

de Juan, A., Jaumot, J., & Tauler, R. (2014). Multivariate Curve Resolution (MCR). Solving the mixture analysis problem. Anal. Methods, 6(14), 4964–4976. https://doi.org/10.1039/c4ay00571f

Igne, B., Juan, A. de, Jaumot, J., Lallemand, J., Preys, S., Drennen, J. K., & Anderson, C. A. (2014). Modeling strategies for pharmaceutical blend monitoring and end-point determination by near-infrared spectroscopy. International Journal of Pharmaceutics, 473(1–2), 219–231. https://doi.org/10.1016/j.ijpharm.2014.06.061

Jaumot, J., Igne, B., Anderson, C. A., Drennen, J. K., & de Juan, A. (2013). Blending process modeling and control by multivariate curve resolution. Talanta, 117, 492–504. https://doi.org/10.1016/j.talanta.2013.09.037

Manaye, S., Eritja, R., Aviñó, A., Jaumot, J., & Gargallo, R. (2012). Porphyrin binding mechanism is altered by protonation at the loops in G-quadruplex DNA formed near the transcriptional activation site of the human c-kit gene. Biochimica et Biophysica Acta (BBA) - General Subjects, 1820(12), 1987–1996. https://doi.org/10.1016/j.bbagen.2012.09.006

Jaumot, J., & Gargallo, R. (2012). Experimental Methods for Studying the Interactions between G-Quadruplex Structures and Ligands. Current Pharmaceutical Design, 18(14), 1900–1916. https://doi.org/10.2174/138161212799958486

Ruiz-Castelar, S., Checa, A., Gargallo, R., & Jaumot, J. (2012). Combination of chromatographic and chemometric methods to study the interactions between DNA strands. Analytica Chimica Acta, 722, 34–42. https://doi.org/10.1016/j.aca.2012.02.005

Jalali-Heravi, M., Parastar, H., Kamalzadeh, M., Tauler, R., & Jaumot, J. (2010). MCRC software: A tool for chemometric analysis of two-way chromatographic data. Chemometrics and Intelligent Laboratory Systems, 104(2), 155–171. https://doi.org/10.1016/j.chemolab.2010.08.002

Jaumot, J., Piña, B., & Tauler, R. (2010). Application of multivariate curve resolution to the analysis of yeast genome-wide screens. Chemometrics and Intelligent Laboratory Systems, 104(1), 53–64. https://doi.org/10.1016/j.chemolab.2010.04.004

Jaumot, J., Eritja, R., & Gargallo, R. (2010). Chemical equilibria studies using multivariate analysis methods. Analytical and Bioanalytical Chemistry, 399(6), 1983–1997. https://doi.org/10.1007/s00216-010-4310-7

del Toro, M., Bucek, P., Aviñó, A., Jaumot, J., González, C., Eritja, R., & Gargallo, R. (2009). Targeting the G-quadruplex-forming region near the P1 promoter in the human BCL-2 gene with the cationic porphyrin TMPyP4 and with the complementary C-rich strand. Biochimie, 91(7), 894–902. https://doi.org/10.1016/j.biochi.2009.04.012

Bucek, P., Jaumot, J., Aviñó, A., Eritja, R., & Gargallo, R. (2009). pH‐Modulated Watson–Crick Duplex–Quadruplex Equilibria of Guanine‐Rich and Cytosine‐Rich DNA Sequences 140 Base Pairs Upstream of the c‐kit Transcription Initiation Site. Chemistry – A European Journal, 15(46), 12663–12671. Portico. https://doi.org/10.1002/chem.200901631

Jaumot, J., Eritja, R., Navea, S., & Gargallo, R. (2009). Classification of nucleic acids structures by means of the chemometric analysis of circular dichroism spectra. Analytica Chimica Acta, 642(1–2), 117–126. https://doi.org/10.1016/j.aca.2008.12.052

Jaumot, J. (2006). Resolution of a structural competition involving dimeric G-quadruplex and its C-rich complementary strand. Nucleic Acids Research, 34(1), 206–216. https://doi.org/10.1093/nar/gkj421

Jaumot, J., Tauler, R., & Gargallo, R. (2006). Exploratory data analysis of DNA microarrays by multivariate curve resolution. Analytical Biochemistry, 358(1), 76–89. https://doi.org/10.1016/j.ab.2006.07.028

Jaumot, J., Gargallo, R., de Juan, A., & Tauler, R. (2005). A graphical user-friendly interface for MCR-ALS: a new tool for multivariate curve resolution in MATLAB. Chemometrics and Intelligent Laboratory Systems, 76(1), 101–110. https://doi.org/10.1016/j.chemolab.2004.12.007

Jaumot, J., Gargallo, R., & Tauler, R. (2004). Noise propagation and error estimations in multivariate curve resolution alternating least squares using resampling methods. Journal of Chemometrics, 18(7–8), 327–340. Portico. https://doi.org/10.1002/cem.876

Plankensteiner, K., Righi, A., Rode, B. M., Gargallo, R., Jaumot, J., & Tauler, R. (2004). Indications towards a stereoselectivity of the salt-induced peptide formation reaction. Inorganica Chimica Acta, 357(3), 649–656. https://doi.org/10.1016/j.ica.2003.06.012

Jaumot, J., Vives, M., & Gargallo, R. (2004). Application of multivariate resolution methods to the study of biochemical and biophysical processes. Analytical Biochemistry, 327(1), 1–13. https://doi.org/10.1016/j.ab.2003.12.028

Jaumot, J., Marchán, V., Gargallo, R., Grandas, A., & Tauler, R. (2004). Multivariate Curve Resolution Applied to the Analysis and Resolution of Two-Dimensional [1H,15N] NMR Reaction Spectra. Analytical Chemistry, 76(23), 7094–7101. https://doi.org/10.1021/ac049509t

Jaumot, J., Vives, M., Gargallo, R., & Tauler, R. (2003). Multivariate resolution of NMR labile signals by means of hard- and soft-modelling methods. Analytica Chimica Acta, 490(1–2), 253–264. https://doi.org/10.1016/s0003-2670(03)00092-8

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