Article
Engineering, Environmental
Meiping Tian, Camilo L. M. Morais, Heqing Shen, Weiyi Pang, Li Xu, Qingyu Huang, Francis L. Martin
Summary: Microplastics contamination is widespread in global environmental matrices, and efficient methods for direct identification and visualization of these pollutants are needed. This study used MCR-ALS analysis of Raman hyperspectral imaging data to successfully identify and visualize microplastics in complex backgrounds, demonstrating a novel imaging approach for direct identification of microplastics. By extracting chemical spectra of microplastics within biological or environmental backgrounds, this method eliminates overlapping Raman bands and fluorescence interference.
JOURNAL OF HAZARDOUS MATERIALS
(2022)
Article
Chemistry, Analytical
Enmanuel Cruz Munoz, Fabio Gosetti, Davide Ballabio, Sergio Ando, Olivia Gomez-Laserna, Jose Manuel Amigo, Eduardo Garzanti
Summary: In this study, a new method based on Raman hyperspectral imaging and chemometrics is proposed for the analysis of chemically heterogeneous surfaces of weathered minerals. The technique is tested using a pyrite sample with a heterogeneous surface consisting of different alteration products. Principal Component Analysis is used to evaluate data structure and identify weathering features, while Multivariate Curve Resolution-alternating least squares and K-means clustering are employed to identify specific chemical components of major and minor weathering phases, respectively. The method enables a semi-quantitative threshold-based characterization of chemical features and provides a visual representation of the phase distribution on the sample surface.
MICROCHEMICAL JOURNAL
(2023)
Article
Chemistry, Analytical
Irina Matveeva, Ivan Bratchenko, Yulia Khristoforova, Lyudmila Bratchenko, Alexander Moryatov, Sergey Kozlov, Oleg Kaganov, Valery Zakharov
Summary: Raman spectroscopy has been used to study biological tissues, but the analysis of experimental Raman spectra is still challenging. In this study, the MCR-ALS method was used to decompose Raman spectra into components and evaluate their contribution. The results showed that this method can provide new information on the biochemical profiles of skin tissues, which can be applied in medical diagnostics and various fields of science and industry.
Article
Food Science & Technology
Efrain M. Castro-Alayo, Llisela Torrejon-Valqui, Ilse S. Cayo-Colca, Fiorella P. Cardenas-Toro
Summary: The availability of cocoa butter in chocolate manufacturing is decreasing due to scarcity and high cost, leading to the use of other vegetable oils known as cocoa butter equivalents (CBE) as replacements. Two Peruvian vegetable oils, coconut oil (CNO) and sacha inchi oil (SIO), are proposed as novel CBEs, showing high miscibility with cocoa butter at certain concentrations and suggesting their potential as replacements in chocolate production.
Article
Multidisciplinary Sciences
Xiangdong Qing, Xiaohong Zhou, Ling Xu, Jin Zhang, Yi Huang, Li Lin, Zhi Liu, Xiaohua Zhang
Summary: The ATLD-MCR method was applied for the first time to analyze complex GC-MS data for simultaneous identification and quantification of PAHs in aerosols, demonstrating high sensitivity and low limits of detection. Compared with MCR-ALS and the GC-MS-based external standard method, ATLD-MCR accurately identified PAHs and achieved similar recovery rates.
ROYAL SOCIETY OPEN SCIENCE
(2021)
Article
Cell Biology
David Perez-Guaita, Guillermo Quintas, Zeineb Farhane, Roma Tauler, Hugh J. Byrne
Summary: Raman microspectroscopy is a label-free technique that is well-suited for studying drug uptake and cellular responses. This paper proposes the integration of kinetic equations into the modeling process to provide a more comprehensive understanding of the system. The results show that the choice of equations and the temporal resolution of the data are crucial factors, and the use of tailored kinetic constraints can improve the accuracy of the results.
Article
Automation & Control Systems
Mohamad Ahmad, Raffaele Vitale, Marina Cocchi, Cyril Ruckebusch
Summary: This study proposes a novel weighting scheme to address the impact of noise on minor components and demonstrates its application in two simulated cases and one Raman imaging case. The proposed method achieves a balance between the benefits of standard multivariate curve resolution-alternating least squares and essential spectral pixel selection.
JOURNAL OF CHEMOMETRICS
(2023)
Article
Multidisciplinary Sciences
Adrian Gomez-Sanchez, Monica Marro, Maria Marsal, Sara Zacchetti, Rodrigo Rocha de Oliveira, Pablo Loza-Alvarez, Anna de Juan
Summary: Hyperspectral imaging (HSI) is a useful technique that provides spatial and chemical information of samples non-invasively. Combining different HSI techniques can offer complementary information through image fusion. Unmixing methods help analyze and interpret the information related to each component of the signal in HSI.
SCIENTIFIC REPORTS
(2021)
Article
Food Science & Technology
Lorenzo Strani, Silvia Grassi, Cristina Alamprese, Ernestina Casiraghi, Roberta Ghiglietti, Francesco Locci, Nicolo Pricca, Anna De Juan
Summary: The effect of physicochemical factors and use of skim milk powder on milk rennet-coagulation was investigated using NIR spectroscopic monitoring and MCR-ALS models, revealing the significant impact of milk powder type on the coagulation process. The models successfully described the process evolution, explaining over 99.9% of variance and providing non-destructive and online tools for evaluating rennet-induced coagulation of reconstituted milks under various conditions.
Article
Medicine, Legal
Norimitsu Akiba, Atsushi Nakamura, Takayuki Sota, Kazuhito Hibino, Hidetoshi Kakuda, Maurice C. G. Aalders
Summary: This study presents a method for separating overlapping fingerprints using the difference in fluorescence spectra. Hyperspectral data was recorded using a hyperspectral imager, and PCA and MCR-ALS were applied to determine the optimal method for obtaining high-contrast individual fingerprint images. The results showed that using MCR-ALS combined with PCA-based initialization can successfully separate overlapping fingerprints into individual fingerprints, and a parameter-free separation method was proposed.
JOURNAL OF FORENSIC SCIENCES
(2022)
Article
Chemistry, Analytical
Alejandro C. Olivieri
Summary: Rotational ambiguity is a phenomenon in protocols using MCR-ALS that can lead to uncertainty in analyte concentration estimation, especially when unexpected constituents are present in unknown samples. Analytical chemists developing second-order multivariate calibration methods using MCR-ALS need to acknowledge and assess the impact of this potential source of uncertainty on estimated analyte concentrations. It is crucial to estimate and report rotational ambiguity uncertainties, regardless of their magnitude, in order to ensure the accuracy of analyte predictions.
ANALYTICA CHIMICA ACTA
(2021)
Article
Chemistry, Analytical
Alejandro C. Olivieri
Summary: The present tutorial aims to demonstrate the importance of applying constraints when processing second-order analytical data with MCR-ALS, and show how these constraints can reduce or eliminate the impact of rotational ambiguity. Additionally, it provides details on a newly developed method for estimating uncertainty in predicted analyte concentrations.
MICROCHEMICAL JOURNAL
(2022)
Article
Chemistry, Analytical
Nicole M. Ralbovsky, Joseph P. Smith
Summary: Biocatalysis has become crucial for efficient chemical syntheses in scientific and industrial fields. This study presents the use of machine learning and multivariate curve resolution for investigating the spatial and chemical distribution of immobilized enzymes, offering insights for enhancing enzyme immobilization processes.
ANALYTICAL CHEMISTRY
(2021)
Article
Agronomy
Xin Zhao, Yunpeng Wang, Xin Liu, Hongzhe Jiang, Zhilei Zhao, Xiaoying Niu, Chunhua Li, Bin Pang, Yanlei Li
Summary: In this study, the adulteration of goat milk powder by urea, melamine, and starch was quantified using near infrared (NIR) spectroscopy and chemometrics. For single adulterants, models were built with good predictive ability. For multiple adulterants, different methods were used to build the models, with PLS2 showing better results. MCR-ALS models were able to detect adulteration with new and unknown substitutes.
Article
Biochemistry & Molecular Biology
Ahmed Mostafa, Heba Shaaban
Summary: In this study, UV-spectrophotometry coupled with chemometrics was used for sustainable quality control analysis of beta antagonists. Two eco-friendly chemometric-assisted methods, multivariate curve resolution alternating least squares (MCR-ALS) and partial least squares regression (PLSR), were developed and optimized for the resolution and quantification of beta antagonists in pharmaceutical products. The performance of the two methods was compared and the eco-friendliness was evaluated using greenness assessment tools. The optimized models showed satisfactory recovery and can be used as a safe and sustainable approach for quality control analysis.
Article
Chemistry, Multidisciplinary
Claudio R. Avila, Joan Ferre, Rodrigo Rocha de Oliveira, Anna de Juan, Wayne E. Sinclair, Faiz M. Mahdi, Ali Hassanpour, Timothy N. Hunter, Richard A. Bourne, Frans L. Muller
PHARMACEUTICAL RESEARCH
(2020)
Article
Chemistry, Analytical
Adrian Gomez-Sanchez, Monica Marro, Maria Marsal, Pablo Loza-Alvarez, Anna de Juan
ANALYTICAL CHEMISTRY
(2020)
Review
Chemistry, Analytical
Anna de Juan, Roma Tauler
Summary: Multivariate Curve Resolution (MCR) is an algorithm designed to address the mixture analysis problem by expressing the original data through a bilinear model of pure component contributions. Since its inception in 1971, MCR methods have evolved to adapt to diverse scientific scenarios, incorporating new modeling tasks and mathematical properties. The continuous adaptation and application of MCR to new measurements and domains make it a mature yet lively methodology with potential for further advancement.
ANALYTICA CHIMICA ACTA
(2021)
Article
Chemistry, Analytical
Claudio Avila, Christos Mantzaridis, Joan Ferre, Rodrigo Rocha de Oliveira, Uula Kantojarvi, Anna Rissanen, Poppy Krassa, Anna de Juan, Frans L. Muller, Timothy N. Hunter, Richard A. Bourne
Summary: Progress in the latest generation of MEMS Fabry-Perot interferometers for near infrared wavelengths has led to the development of ultra-fast and low cost NIR sensors for potential use in the process industry. By integrating a miniaturised sensor into a software platform, successful monitoring of a multiphase process for producing saturated polyester resins was achieved, with robust preprocessing algorithms and probe stability enabling the establishment of regression models for key analytical parameters.
Article
Chemistry, Analytical
Olivier Devos, Mahdiyeh Ghaffari, Raffaele Vitale, Anna de Juan, Michel Sliwa, Cyril Ruckebusch
Summary: The study introduces a multivariate curve resolution method based on data slicing, allowing tailored and fit-free analysis of multiexponential fluorescence decay curves. This approach enables the recovery of individual components with decay profiles that are only partially describable by monoexponential functions, and can extract fluorescence lifetime information accurately.
ANALYTICAL CHEMISTRY
(2021)
Article
Multidisciplinary Sciences
Adrian Gomez-Sanchez, Monica Marro, Maria Marsal, Sara Zacchetti, Rodrigo Rocha de Oliveira, Pablo Loza-Alvarez, Anna de Juan
Summary: Hyperspectral imaging (HSI) is a useful technique that provides spatial and chemical information of samples non-invasively. Combining different HSI techniques can offer complementary information through image fusion. Unmixing methods help analyze and interpret the information related to each component of the signal in HSI.
SCIENTIFIC REPORTS
(2021)
Editorial Material
Chemistry, Analytical
Anna de Juan Capdevila
BRAZILIAN JOURNAL OF ANALYTICAL CHEMISTRY
(2021)
Article
Chemistry, Analytical
Alessandro Nardecchia, Anna de Juan, Vincent Motto-Ros, Michael Gaft, Ludovic Duponchel
Summary: Laser-induced breakdown spectroscopy (LIBS) imaging is an innovative technique that utilizes powerful pulse lasers and chemometric analysis to capture atomic, ionic, and molecular emission signals in samples, but the complex data processing requires compression and fusion to achieve fast and reliable signal unmixing.
ANALYTICA CHIMICA ACTA
(2022)
Article
Environmental Sciences
Eva Lopez-Fornieles, Guilhem Brunel, Florian Rancon, Belal Gaci, Maxime Metz, Nicolas Devaux, James Taylor, Bruno Tisseyre, Jean-Michel Roger
Summary: This paper introduces an extension of the PLS regression method to three-way data for integrating multiwavelength remote sensing data at a regional scale. A case study validates the effectiveness of the proposed method in estimating yield loss.
Article
Food Science & Technology
Natalia Hernandez-Sanchez, Lourdes Lleo, Belen Diezma, Eva Cristina Correa, Blanca Sastre, Jean-Michel Roger
Summary: In this study, a fast and simple methodology was developed to estimate the total polyphenol content in extra virgin olive oil by combining various spectral data using the multiblock SO-PLS method. The use of different preprocessing algorithms and double cross-validation with 50 iterations improved the robustness of the results. By combining fluorescence and absorbance spectra, the RMSEP median was reduced, while the complexity of the model was decreased, leading to increased robustness. Further validation of the methodology could be achieved by considering a larger sample size and detailed polyphenol composition.
Article
Agronomy
Eva Lopez-Fornieles, Guilhem Brunel, Nicolas Devaux, Jean-Michel Roger, Bruno Tisseyre
Summary: This paper presents a multiway analysis method (N-PLS) for assessing the impacts of heatwaves on vineyards, with a focus on the south of France. The results demonstrate the accuracy of the method in predicting yield losses and its potential for regional-scale application.
Review
Biochemistry & Molecular Biology
Jean-Michel Roger, Alexandre Mallet, Federico Marini
Summary: This article reviews the preprocessing methods in NIR spectroscopy, including visualization, improvement of spectral resolution, and reduction of multiplicative effects. It introduces common chemometric preprocessing methods and presents alternative approaches proposed in recent papers.
Article
Agronomy
Eva Lopez-Fornieles, Guilhem Brunel, Nicolas Devaux, Jean-Michel Roger, James Taylor, Bruno Tisseyre
Summary: This article presents a multiway analysis method applied to Sentinel-2 time series for monitoring vineyards. By considering both spectral and temporal information, the method allows for the assessment of site-specific canopy evolution in relation to environmental factors and management practices. The analysis identified relevant spectro-temporal profiles and computed concentration indices to characterize field closeness to vegetation or soil profiles.
Article
Chemistry, Analytical
Adrian Gomez-Sanchez, Raffaele Vitale, Olivier Devos, Anna de Juan, Cyril Ruckebusch
Summary: The unmixing of multiexponential decay signals into monoexponential components is a challenging task due to strong correlation and complete window overlap. Slicing methodologies, such as PowerSlicing, decompose the original data matrix into a three-way data array to provide unique solutions. However, when few sampling points are available, a degradation in accuracy and precision of the recovered profiles can be observed. In this work, a new methodology called Kernelizing is proposed to tensorize data matrices of multiexponential decays more efficiently, resulting in more accurate trilinear model estimates.
ANALYTICA CHIMICA ACTA
(2023)
Article
Engineering, Environmental
J. Lopez, R. R. de Oliveira, M. Reig, X. Vecino, O. Gibert, A. de Juan, J. L. Cortina
Summary: A copper smelter generates solutions with H2SO4, non-metals, and metals that are treated with lime for disposal. Efforts to recover H2SO4 by diffusion dialysis were successful, but challenges were faced with As transport across membranes. Additional steps may be needed to remove As before treatment.
JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING
(2021)
Article
Chemistry, Analytical
Bingbing Liu, Jie Cao, Lu Liu, Min Zeng, Hongli Yu, Hao Wu
Summary: This study investigated the effect of processing with Chebulae Fructus on the chemical composition of Euphorbia pekinensis (EP) and found that it could alter the composition and reduce toxicity, providing a scientific basis for optimizing processing technology and handling other ethnomedicines with toxic properties.
JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS
(2024)
Article
Chemistry, Analytical
Renuka P. Rathnasekara, Abu M. Rustum
Summary: A simple and robust HPLC method was developed for simultaneous determination of four active pharmaceutical ingredients and their degradation products. The method successfully separated the peaks of interest and demonstrated stability-indicating capability by separating the degradation products in stressed samples.
JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS
(2024)
Article
Chemistry, Analytical
Bryan Lee, Gita Kharal, Benjamin Sreenan, Claire Lin, Ruosheng Zeng, Colin A. Fox, Patricia Ellison, Robert O. Ryan, Paul J. Brett, David Aucoin, Xiaoshan Zhu
Summary: In this study, a new type of Mn-doped nanocrystals was developed for detecting a biomarker of a fatal disease. The sensitivity of the detection was enhanced by surface treatment and time-resolved reading, achieving a detection limit comparable to enzyme-based immunoassay.
JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS
(2024)
Article
Chemistry, Analytical
Xiaoling Liu, Ting Yang, Lu Chen, Lili Lan, Guoxiang Sun, Ping Guo
Summary: In this study, the quality of Yiqing tablet was comprehensively evaluated using multi-component quantification, multi-dimensional fingerprint construction, and antioxidant activity analysis. The results showed that the sample had 25 components with antioxidant activity according to the HPLC fingerprint and most bands of FTIR also showed antioxidant activity. Based on the evaluation results of HPLC and FTIR fingerprint, all samples were classified as first level, demonstrating the consistency of sample quality. This study provides a new idea for achieving comprehensive quality evaluation of traditional Chinese medicines.
JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS
(2024)
Article
Chemistry, Analytical
Siqi Li, Hao Guo, Yan Gao, Wen Tian, Shan Wang, Chen Shen, Lili Xu, Hailong Liu, Jinliang Zhang, Yingwu Wang
Summary: Using competitive ELISA to detect free cytokines is limited in accurately determining their real state and quantity. In this study, a novel cytokine immunoassay was developed using Rosetta molecular docking prediction technique to establish a method that can detect the true concentration of free cytokines without disrupting the dynamic equilibrium.
JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS
(2024)
Article
Chemistry, Analytical
Changqing Yu, Tiantian Xie, Haiyan Liu, Ligai Bai
Summary: A phenyl-hybrid monolithic adsorbent with porous structure and multiple functional groups was prepared. It was used for the online extraction and quantification of coumarins in mouse plasma, showing good removal ability and selectivity.
JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS
(2024)
Article
Chemistry, Analytical
Joao B. Pereira Jr, Vanessa S. Carvalho, William Q. Ferreira, Rennan G. O. Araujo, Sergio L. C. Ferreira
Summary: This work presents a simple, cost-effective, and environmentally friendly method for determining the content of multiple elements in medicinal herbs using ICP OES. The optimized experimental parameters result in low dissolved organic carbon content and residual acidity concentration. The accuracy of the method is confirmed through the analysis of certified reference materials, and its environmental friendliness is validated using the AGREE metric. Principal component analysis is used to classify the medicinal herbs based on their inorganic constituent concentrations.
JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS
(2024)
Article
Chemistry, Analytical
Orwa Siddig, Chenxi Liu, Mohamed Abdulbagi, Min Song, Yu-ting Lu, Tai-jun Hang
Summary: In this study, a reliable LC-QTOF-MS method was developed to separate and characterize process-related substances and degradation products of Lurasidone hydrochloride. The results showed that Lurasidone hydrochloride exhibited instability under certain stress conditions, and several previously unidentified compounds were discovered. The study emphasizes the importance of monitoring and controlling related substances in the manufacturing processes to optimize the process and ensure quality control.
JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS
(2024)
Article
Chemistry, Analytical
Jiaxi Fang, Luping Wang, Di Zhang, Yan Liang, Shouxin Li, Jingkui Tian, Qiang He, Juan Jin, Wei Zhu
Summary: This study reports that a novel compound called CPS-A exhibits therapeutic effects on cisplatin-induced acute kidney injury (AKI) and explores its potential mechanisms through transcriptomics and metabolomics. CPS-A improves cell viability, reduces inflammatory markers, and attenuates cisplatin-induced kidney injury. The study also identifies potential targets related to amino acid metabolism.
JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS
(2024)
Article
Chemistry, Analytical
Ricardo Conde, Nadia Oliveira, Elisabete Morais, Ana Paula Amaral, Adriana Sousa, Goncalo Graca, Ignacio Verde
Summary: Decreased levels of tyrosine, glutamate, valine, leucine, and isoleucine are associated with worsening pathological cognitive decline. Decreased levels of isobutyrate, histidine, acetone, and unknown-1 metabolite are potential biomarkers with neuroprotective and antioxidant actions for cognitive decline.
JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS
(2024)
Article
Chemistry, Analytical
A. L. Santunione, F. Palazzoli, P. Verri, D. Vandelli, V. Castagnetti, C. Profeta, E. Silingardi
Summary: This study describes two fatal suicide cases involving four cardiovascular drugs, and presents the concentrations and distribution of these drugs in different post-mortem specimens. The study developed a fast, sensitive, and simple method for drug detection suitable for forensic purposes.
JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS
(2024)
Article
Chemistry, Analytical
Meiyun Shi, Xinyue Zheng, Yuncheng Ge, Ning Zhang, Luyao Yu, Xujian Duan, Yajun Liu, Hongyu Xue, Jiansong You, Lei Yin
Summary: This study investigated the cellular uptake of low, medium and high molecular weight polyethylene glycol (PEG) in MCF-7 cells using UPLC-MS/MS and CID techniques. The results showed that PEG600, PEG2K, PEG4K and PEG10K exhibited low toxicity and had limited cellular entry at concentrations of 5-1200 μg/mL. Additionally, the environmental friendliness of the developed analytical methods was evaluated.
JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS
(2024)
Article
Chemistry, Analytical
Ruijin Geng, Mengjie Yu, Jinbiao Xu, Yuanwang Wei, Qiong Wang, Junguo Chen, Fei Sun, Kun Xu, Han Xu, Xiaohui Liu, Juhua Xiao, Xianchao Zhang, Baogang Xie
Summary: This study validated serum methionine as a potential biomarker for Kawasaki disease (KD), and found that its alteration is associated with the activation of DNMT1 in KD patients.
JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS
(2024)
Article
Chemistry, Analytical
Eman Shawky, Rasha A. Nassra, Aliaa M. T. El-Alkamy, Shaimaa M. Sallam, Samah M. El Sohafy
Summary: This study employed network pharmacology-based analysis and reverse molecular docking to investigate the molecular targets and pathways associated with gynecological disorders and the potential therapeutic effects of fenugreek constituents. The results highlighted the potential of steroidal saponins, isoflavones, and flavones as active constituents of fenugreek with implications for lactation, reproductive processes, and estrogenic activity. Animal model study further supported the presence of these bioactive compounds and their effects on body weight, serum prolactin levels, serum estradiol levels, and ovarian histological structure.
JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS
(2024)
Article
Chemistry, Analytical
Xuelong Zhao, Ruixue Dai, Jing Wang, Liangliang Cao, Peidong Chen, Weifeng Yao, Fangfang Cheng, Beihua Bao, Li Zhang
Summary: This study identified the skin-permeable and skin-retainable components of Cayratia japonica ointment and found that flavonoids are the main active components that play a crucial role in the inflammatory and proliferative phases of wound healing.
JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS
(2024)