Roma Tauler (Chemometrics)


General Goals


|      Development and Application of Chemometric methods for Environmental Omics (genomics, metabonomics) and Toxicology

| Development and application of Chemometric methods to Environmental, Analytical and Bioanalytical Chemistry

|      Identification, resolution and apportionment of pollution sources form environmental monitoring studies on air, surface waters, sediments and soils

|      Chemometric assessment of the effects of global change on natural systems from environmental  and climate change data


Specific current research topics


|      Improving and promoting the use of Multivariate Curve Resolution (MCR) Chemometric methods

|      Chemometric simultaneous resolution, identification and quantification of multiple analytes in complex environmental (analytical and bionalytical) samples using hyphenated chromatographic methods (LC-DAD, LC-MS, GCxGC-MS, etc.)

|      Chemometric analysis of surface waters quality monitoring data sets

|      Chemometric analysis of air pollution and aerosol particulate matter data sets

|      Chemometrics analysis of pollutants (photo)degradation data (coupling spectroscopic and chromatographic methods)

|      Chemometric analysis of omics (u-array data, metabonomics) and toxicological environmental data sets


Main recent results,


|      Extension and wide spread diffusion of Multivariate Curve Resolution (MCR) Chemometric methods (MCR-ALS, MCR-BANDS, MCR-FMIN,..).

|      Identification and distribution (geographical and temporal) of major contamination sources and patterns in fish, sediments and waters from Catalonia rivers

|      Improving analytical results obtained by hyphenated (LC-DAD, LC-IR, LC-MS, GC-MS, ) and multidimensional (GCxGC-MS) chromatographic methods using chemometric (MCR) methods

|      Mixture resolution of  complex hyperspectral images

|      Development of a new methodology for the study of the photodegradation of contaminants by coupling spectroscopic (UV and MS), chromatographic (GC or LC) and chemometric methods

|      New methodologies for water and air quality studies using chemoemtric methods

|     Application of chemometric methods (specially of MCR methods) to genomic (u-array) and metabonomic data


Future research plans (2012-2016)


|      Chemometric evaluation of global change effects on genomics and metabonomics profiles of selected biological (target) systems obtained from DNA microarray analytical techniques and from hyphenated chromatographic methods, specially with mass spectrometry (GC-MS and LC-MS)

|      Chemometrics analysis of paleoclimate data

|      Chemometric analysis of hyperspectral satellite remote sensing image data


Representative research publications from the last years


X      Calculation and meaning of feasible band boundaries in  Multivariate Curve Resolution. Hamid Abdollahi, Marcel Maeder and Rom` Tauler. Analytical Chemistry, 2009, 81, 21152122

X      Quality assessment of the Multivariate Curve Resolution Alternating Least Squares (MCR-ALS) method for the investigation of environmental pollution patterns in surface water. Marta Terrado, Dami` Barcels, Rom` Tauler. Environmental Science and Technology 2009, 43, 53215326

X      Application of MCR methods to the analysis of yeast genome-wide screens. Joaquim Jaumot, Benjamm Piqa and Rom` Tauler Chemometrics and Intelligent laboratory Systems, 2010, 104, 53-64

X     A comparison of positive matrix factorization and the weighted multivariate curve resolution method. Application to environmental data. Ivana Stanimirova, Rom` Tauler and Beata Walczak. Environmental Science and Technology, 2011, 45, 10102-10110

X     Resolution and quantification of complex mixtures of polycyclic aromatic hydrocarbons in heavy fuel oil sample by means of GCxGC-TOFMS combined to multivariate curve resolution. Hadi Parastar, Jago R. Radović, Jalali-Heravi, Sergi Diez, Josep Maria Bayona and Roma Tauler Analytical Chemsitry, 2011, 83, 9289-9297

X  Comprehensive analysis of femtosecond transient absorption spectroscopy data: a review, C. Ruckebusch, M. Sliwa, P. Pernot, A. de Juan, and R .Tauler, Journal of Photochemistry and Photobiology C: Photochemistry Reviews, 2012, 13, 1-27

X    Is Independent Component Analysis Appropriate for Multivariate Resolution in Analytical Chemistry? Hadi Parastara, Mehdi Jalali-Heravi, Roma Tauler, Trends in Analytical Chemistry, 2012, 31,  134-143

X  Maximum Likelihood Principal Component Analysis as initial projection step in Multivariate Curve Resolution analysis of noisy data, Mahsa Dadashi,  Hamid Abdollahi and Romà Tauler, Chemometrics and Intelligent Laboratory Systems, 2012, 118 (2012) 33–40

X  Chemometric evaluation of different experimental 1 conditions on wheat (Triticum aestivum L) development using liquid chromatography mass spectromety (LC-MS) profiles of benzoxazinone derivatives Mireia Farrés, Marta Villagrasa, Ethel Eljarrat, Damià Barceló and Romà Tauler Analytica Chimica Acta, 2012, 731,  24-31


Publications 2013


X  Application of Multivariate Curve Resolution Alternating Least Squares (MCR-ALS) to remote sensing hyperspectral imaging, Xin Zhang, Romà Tauler, Analytica Chimica Acta 762 (2013) 25– 38

X  Study of motor oil adulteration by infrared spectroscopy and chemometrics methods M. Bassbasi, A. Hafid, S. Platikanov,, R. Tauler, A. Oussama Fuel, 104 (2013) 798–804

X  Exploring in vivo violacein biosynthesis by application of multivariate curve resolution on fused UV-VIS absorption, fluorescence and liquid chromatography-mass spectrometry data, Clecio Dantas, Romà Tauler  and Márcia Miguel Castro Ferreira, Analytical and Bioanalytical Chemistry, 2013, 405:1293–1302

X  Influence of minerals on the taste of bottled and tap water: A chemometric approach Stefan Platikanov, Veronica Garcia, Ignacio Fonseca, Elena Rullan, Ricard Devesa, Roma Tauler Water  Research 47 (2013) 693-704

X  Study of photodegradation kinetics of melatonin by multivariate curve resolution (MCR) with estimation of feasible band boundaries M. De Luca, M., R. Tauler,  and G. Ragno, Drug Testing and Analysis, 2012, DOI: 10.1002/dta.276

X  Application ofmaximum likelihoodmultivariate curve resolution to noisy data sets Mahsa Dadashi, Hamid Abdollahi and Roma Tauler J. Chemometrics (2013) DOI: 10.1002/cem.2489




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