Article
Automation & Control Systems
Alejandro C. Olivieri, Klaus Neymeyr, Mathias Sawall, Roma Tauler
Summary: Three models were compared for estimating the boundaries of the feasible range of bilinear solutions in the presence of noise caused by rotational ambiguity. A two-component system with overlapping component profiles was studied using FACPACK, MCR-BANDS, and N-BANDS. The results were compared with simulations and an analysis of an experimental system that considered both rotational ambiguity and instrumental noise.
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS
(2022)
Article
Automation & Control Systems
Alejandro C. Olivieri
Summary: The boundaries of the range of feasible profiles in the bilinear decomposition of a data matrix are estimated by a new sensor-wise N-BANDS approach, which produces consistent results with the FACPACK program and appears to be feasible for truly multi-component systems.
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS
(2021)
Article
Chemistry, Analytical
Caitlin N. Cain, Timothy J. Trinklein, Grant S. Ochoa, Robert E. Synovec
Summary: A new tile-based pairwise analysis workflow, termed 1v1 analysis, is presented to discover and identify analytes that differentiate two chromatograms collected using comprehensive two-dimensional gas chromatography coupled with time-of-flight mass spectrometry (GC x GC-TOFMS). This workflow easily discovers and identifies non-native analytes, outperforming standard pairwise chromatographic analyses. Furthermore, the development of CCE-MSP assisted MCR-ALS allows for more accurate analyte spectrum determination.
ANALYTICAL CHEMISTRY
(2022)
Article
Automation & Control Systems
Mathias Sawall, Tomass Andersons, Hamid Abdollahi, Somaiyeh Khodadadi Karimvand, Bahram Hemmateenejad, Klaus Neymeyr
Summary: This article discusses how to calculate band boundaries for rank-deficient problems with known rank-deficient factors. Polytope constructions and linear programming problems are used as key tools for these computations. Numerical studies are conducted for a model problem and two experimental data sets.
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS
(2022)
Article
Automation & Control Systems
Alejandro C. Olivieri, Roma Tauler
Summary: The N-BANDS algorithm has been developed to estimate the combined effect of noise and rotational ambiguity in the bilinear decomposition of data matrices. It efficiently estimates extreme component profiles corresponding to maximum and minimum SCF in the presence of varying amounts of instrumental noise.
JOURNAL OF CHEMOMETRICS
(2021)
Article
Chemistry, Analytical
Marina De Gea Neves, Isao Noda, Heinz W. Siesler
Summary: Handheld near-infrared (NIR) spectroscopy was used to measure the cut face of a fresh baguette over time, and the critical factors in the staling process were identified as amylopectin crystallization and water content decrease. Two-Dimensional Correlation Spectroscopy (2D-COS) was applied to monitor the sequence of these changes, and the spectra were split into two sets based on different aging time intervals. Multivariate Curve Resolution-Alternating Least Squares (MCR-ALS) was used to investigate the changes in the spectra profile as a function of aging time.
MICROCHEMICAL JOURNAL
(2023)
Article
Food Science & Technology
Rafael C. Castro, David S. M. Ribeiro, Joao L. M. Santos, Ricardo N. M. J. Pascoa
Summary: The study demonstrated the successful use of NIR spectroscopy coupled with MCR-ALS for the simultaneous identification and quantification of four common adulterants in saffron samples. The results showed the feasibility and effectiveness of this approach in complex mixtures and at low levels. It was the first time that NIR spectroscopy and MCR-ALS were used together to identify and quantify multiple adulterants in saffron samples.
Article
Spectroscopy
Faysal Selimoglu, Nazangul Unal, Zehra Ceren Ertekin, Erdal Dinc
Summary: A new UV spectroscopic method using PARAFAC and MCR-ALS was developed in this study for the rapid determination of pKa values of benzoic acid and its derivatives without the need for traditional titration. These methods provide a simple and fast way to determine the pKa values of relevant compounds.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2021)
Article
Physics, Nuclear
K. K. Zheng, C. M. Petrache, Z. H. Zhang, A. Astier, B. F. Lv, P. T. Greenlees, T. Grahn, R. Julin, S. Juutinen, M. Luoma, J. Ojala, J. Pakarinen, J. Partanen, P. Rahkila, P. Ruotsalainen, M. Sandzelius, J. Saren, H. Tann, J. Uusitalo, G. Zimba, B. Cederwall, O. Aktas, A. Ertoprak, W. Zhang, S. Guo, M. L. Liu, X. H. Zhou, I Kuti, B. M. Nyako, D. Sohler, J. Timar, C. Andreoiu, M. Doncel, D. T. Joss, R. D. Page
Summary: In this study, the neutron-deficient strongly deformed Cs-119 nucleus was investigated using the Ni-58(Zn-64, 3p) reaction and the JUROGAM 3 gamma-ray detector array coupled to the MARA recoil-mass separator setup. Excitation energies, spins, and parities of observed bands were determined, with known and newly identified rotational bands extended to high spin and excitation energy. The configurations of these bands were discussed using the particle number conserving cranked shell model, establishing the largest set of rotational bands observed in the proton-rich A ≈ 120 mass region.
Article
Spectroscopy
M. Alaoui Mansouri, M. Kharbach, M. El Maouardi, I. Barra, A. Bouklouze
Summary: This study quantified ciprofloxacin in commercial tablets using FT-NIR and chemometric models. Matrix variation caused by different excipient compositions could affect accuracy. Single models combining data from multiple sets were developed to address matrix variation. PLS and MCR-ALS models showed promising results but were still influenced by the presence of different excipients.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2023)
Article
Spectroscopy
Zhaoqing Liu, Xiaojian Huang, Zheng Jiang, Xun Tuo
Summary: Levamlodipine (LEE) is commonly used for antihypertensive treatment, and its interaction with human serum albumin (HSA) was studied using multivariate curve resolution-alternating least squares (MCR-ALS) approach and computer modeling. The complex formation, binding properties, and conformational changes were investigated, providing insights into the transportation and distribution mechanisms of LEE in the human body.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2021)
Article
Chemistry, Physical
Weixiang Kong, Xiaoliang Xiao, Fangyang Zhan, Rui Wang, Li-Yong Gan, Juan Wei, Jing Fan, Xiaozhi Wu
Summary: By introducing periodic 558 pentagons and octagons grain boundaries on graphene, a monolayer carbon allotrope called PHO-graphene is formed, which exhibits attractive properties such as Van Hove singularity, quasi-one-dimensional metallic wires, and twisted Dirac cones. This discovery not only allows the exploration of abundant and extraordinary properties of carbon allotropes, but also provides a promising approach for designing all carbon-based devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Analytical
Nontawat Sricharoen, Thanyada Sukmanee, Prompong Pienpinijtham, Sanong Ekgasit, Yasutaka Kitahama, Yukihiro Ozaki, Kanet Wongravee
Summary: The study developed a method using the MCR-ALS algorithm and sample insertion constraint to successfully resolve overlapping peaks in SERS spectra. Evaluations with simulated spectral data and real SERS measurements yielded promising results.
Article
Biochemistry & Molecular Biology
Xin Zhang, Roma Tauler
Summary: Multivariate Curve Resolution Alternating Least Squares (MCR-ALS) is a method for analyzing three-way data using a trilinear model. However, the rigid application of the trilinearity constraint can lead to unrealistic solutions. This work adapts the trilinearity constraint to different data scenarios, such as shifted or changed profiles, and demonstrates its usefulness in chromatography and spectroscopic analysis. The proposed method is compared with alternative methods in different data examples.
Article
Physics, Nuclear
R. Budaca
Summary: The study focuses on the transverse wobbling motion in odd-A nuclei using a semiclassical treatment with a triaxial rotor Hamiltonian. An additional spin-spin interaction is introduced to account for rotational alignment mechanism and generalize the quasiparticle-rotor coupling, with investigation into its effect on rotation dynamics in a classical mainframe. The quantum realization of excitations associated with transverse wobbling regime in the presence of additional alignment is achieved in a harmonic approximation, with the quality of the approximation examined in a general theoretical context.
Article
Biochemical Research Methods
Laura Pont, Fernando Benavente, Joaquim Jaumot, Roma Tauler, Jordi Alberch, Silvia Gines, Jose Barbosa, Victoria Sanz-Nebot
Article
Automation & Control Systems
Carmen Bedia, Roma Tauler, Joaquim Jaumot
JOURNAL OF CHEMOMETRICS
(2016)
Article
Biochemistry & Molecular Biology
Meritxell Navarro-Reig, Joaquim Jaumot, Benjamin Pina, Encarnacion Moyano, Maria Teresa Galceran, Roma Tauler
Article
Multidisciplinary Sciences
Sebastien Lyonnais, Aleix Tarres-Soler, Anna Rubio-Cosials, Anna Cuppari, Reicy Brito, Joaquim Jaumot, Raimundo Gargallo, Marta Vilaseca, Cristina Silva, Anton Granzhan, Marie-Paule Teulade-Fichou, Ramon Eritja, Maria Sola
SCIENTIFIC REPORTS
(2017)
Article
Biochemical Research Methods
Meritxell Navarro-Reig, Joaquim Jaumot, Roma Tauler
JOURNAL OF CHROMATOGRAPHY A
(2018)
Article
Environmental Sciences
Elena Ortiz-Villanueva, Joaquim Jaumot, Ruben Martinez, Laia Navarro-Martin, Benjamin Pina, Roma Tauler
SCIENCE OF THE TOTAL ENVIRONMENT
(2018)
Article
Biochemical Research Methods
Fernando Benavente, Roger Pero-Gascon, Laura Pont, Joaquim Jaumot, Jose Barbosa, Victoria Sanz-Nebot
JOURNAL OF CHROMATOGRAPHY A
(2018)
Review
Environmental Sciences
Albert Menendez-Pedriza, Joaquim Jaumot
Article
Automation & Control Systems
Miriam Perez-Cova, Carmen Bedia, Dwight R. Stoll, Roma Tauler, Joaquim Jaumot
Summary: Mass spectrometry is a preferred method in analytical field due to its sensitivity and selectivity in retrieving structural information for compound identification. The complexity of mass spectrometry datasets has led to the development of various computational approaches for pre-processing. The MSroi software aims to provide a comprehensive solution for compression and pre-processing of mass spectrometry datasets, allowing analysis of various types of datasets obtained through different acquisition approaches.
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS
(2021)
Article
Biochemistry & Molecular Biology
Miriam Perez-Cova, Stefan Platikanov, Dwight R. Stoll, Roma Tauler, Joaquim Jaumot
Summary: Our study evaluates the performance of three multivariate ANOVA-based methods in metabolomics research, comparing their differences and adaptability, and validating their effectiveness through experimental data sets generated by liquid chromatography coupled to mass spectrometry.
Article
Chemistry, Analytical
Miriam Perez-Cova, Stefan Platikanov, Roma Tauler, Joaquim Jaumot
Summary: This work compares three chemometrics-based approaches for quantification purposes using two-dimensional liquid chromatography (LCxLC-MS). The study focuses on quantifying amino acids in commercial drug mixtures. The main novelty of this work is the demonstration of the applicability of these approaches to LCxLC-MS datasets. The results show that similar quantification results can be achieved with all three approaches, but the most accurate quantification is obtained when using the MCR-ALS method with an area correlation constraint.
Article
Chemistry, Analytical
Miriam Perez-Cova, Roma Tauler, Joaquim Jaumot
Summary: Rice crops are susceptible to arsenic exposure due to their growing conditions. This study used LC-MS to investigate the effects of arsenic on the lipidome and metabolome of rice in the early stages of growth. The results identified potential markers of arsenic exposure and showed significant metabolic alterations.
Article
Automation & Control Systems
Albert Menendez-Pedriza, Laia Navarro-Martin, Joaquim Jaumot
Summary: This study evaluated the efficacy of MCR-ALS in analyzing mid-level fused data and combined it with JIVE for the evaluation of multi-omic data in ecotoxicology. The results showed that the combination of JIVE and MCR-ALS provided a more accurate interpretation of toxicological data.
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS
(2023)
Article
Chemistry, Analytical
Elena Ortiz-Villanueva, Fernando Benavente, Benjamin Pina, Victoria Sanz-Nebot, Roma Tauler, Joaquim Jaumot
ANALYTICA CHIMICA ACTA
(2017)
Article
Chemistry, Analytical
Elena Ortiz-Villanueva, Meritxell Navarro-Reig, Joaquim Jaumot, Roma Tauler
ANALYTICAL METHODS
(2017)
Article
Automation & Control Systems
Haifei Peng, Jian Long, Cheng Huang, Shibo Wei, Zhencheng Ye
Summary: This paper proposes a novel multi-modal hybrid modeling strategy (GMVAE-STA) that can effectively extract deep multi-modal representations and complex spatial and temporal relationships, and applies it to industrial process prediction.
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS
(2024)
