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
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
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
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
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
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
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
Silvia Mas Garcia, Jean-Michel Roger, Mireille Cambert, Corinne Rondeau-Mouro
Summary: This study investigated changes in hydration properties of Arabidopsis seeds during the imbibition process using TD-NMR and MCR-ALS analysis. By introducing kinetic models, the hydration process was well described. The study also offered an interpretation of the mucilage characteristics of Arabidopsis seeds.
Article
Chemistry, Analytical
Silvia Mas Garcia, Jean-Michel Roger, Ruzica Ferbus, Denis Lourdin, Corinne Rondeau-Mouro
Summary: Magnetic resonance microimaging (MR mu I) is an excellent technique for studying water transfers in millimetric bio-based materials. In this study, the combination of MR mu I and multivariate curve resolution-alternating least squares (MCR-ALS) is proposed to monitor the water ingress into a potato starch extruded blend containing 20% glycerol. This approach provides spectral signatures and distribution maps of the components involved in the water uptake process, allowing for the resolution of two waterfronts at different times.
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
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
Chemistry, Analytical
Jamile Mohammad Jafari, Roma Tauler, Hamid Abdollahi
Summary: The paper introduces a new method - Balanced Scaling (BS) method, combined with Multivariate Curve Resolution Alternating Least Squares (BSMCR-ALS) method, for analyzing data sets with heteroscedastic noise, showing good performance especially in environmental data analysis. Comparisons with other methods revealed that BS-MCR-ALS and MLPCA-MCR-ALS solutions were very similar in performance.
MICROCHEMICAL JOURNAL
(2021)
Article
Automation & Control Systems
Mohsen Kompany-Zareh, Bahram Dalvand, Peter D. Wentzell, Mahsa Dadashi, Mohammad Taghi Baharifard
Summary: This study applies multivariate chemometric methods, including PCA, MLFA, and MCR-ALS, to analyze a data set and estimate the measurement error structure without replicates. A smartphone-based diffuse reflectance spectrophotometer (smartDRS) is developed to acquire spectral information from synthesized pigment samples. The effects of different factors on the color of synthesized CdS pigment are investigated, and MLFA-MCR-ALS is used to confirm the contribution of different forms of CdS. The experimental design results show significant factors affecting the CdS color, and MLFA analysis reveals heteroscedastic noise in the reflectance data.
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS
(2023)
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
Biochemical Research Methods
Xiaqiong Fan, Pan Ma, Minghui Hou, Yiping Ni, Zhi Fang, Hongmei Lu, Zhimin Zhang
Summary: Gas chromatography-mass spectrometry (GC-MS) is a major platform for analyzing volatile compounds in complex samples. DeepResolution, a method proposed in this study, utilizes deep learning to extract compound information from GC-MS data, showing superior compound identification capability and better quantitative performances. The method is automatic and adaptive, allowing for efficient resolution of overlapped components.
JOURNAL OF CHROMATOGRAPHY A
(2021)
Article
Chemistry, Analytical
Yujia Ying, Huilin Li
Summary: Enzymes play a crucial role as biological catalysts in accelerating biochemical reactions in living organisms. This study proposes a convenient method for monitoring enzymatic catalytic processes using native top-down mass spectrometry. By exploring the heterogeneity of the chymotrypsin sample and using tandem mass spectrometry, the researchers were able to monitor covalent and noncovalent enzymatic complexes, substrates, and products during catalysis. The results demonstrate that this method has the potential to be a promising tool for characterizing biocatalysts.
ANALYTICA CHIMICA ACTA
(2024)
Article
Chemistry, Analytical
Kang Yang, Shuaibo Shi, Jinyu Wu, Shaolong Han, Shengdi Tai, Shishen Zhang, Kun Zhang
Summary: H2O and D2O are important analogues closely related to various industries and monitoring fields. This study successfully distinguishes and detects H2O and D2O by designing a novel eu(III)-macrocycle with dual emitters, Eu-2a, and conducting fluorescence titration experiments.
ANALYTICA CHIMICA ACTA
(2024)
Article
Chemistry, Analytical
Julia Kuligowski, Alvaro Perez-Rubio, Marta Moreno-Torres, Polina Soluyanova, Judith Perez-Rojas, Ivan Rienda, David Perez-Guaita, Eugenia Pareja, Ramon Trullenque-Juan, Jose Castell, Marcha Verheijen, Florian Caiment, Ramiro Jover, Guillermo Quintas
Summary: This study introduces a novel variable selection approach called cluster PLS (c-PLS) to assess the joint impact of variable groups selected based on biological characteristics on the predictive performance of a multivariate model. The usefulness of c-PLS is shown using miRNomic and metabolomic datasets obtained from the analysis of liver tissue biopsies.
ANALYTICA CHIMICA ACTA
(2024)
Article
Chemistry, Analytical
Meixue Lai, Lijie Zhong, Siyi Liu, Yitian Tang, Tingting Han, Huali Deng, Yu Bao, Yingming Ma, Wei Wang, Li Niu, Shiyu Gan
Summary: This study presents a method for constructing wearable sweat electrolyte sensors using carbon fiber-based solid-contact ion-selective electrodes (SC-ISEs). By using carbon fibers extracted from commercial cloth as electrode material, the cost and reproducibility issues of flexible SC-ISEs were addressed. The results showed that the carbon fiber-based SC-ISEs exhibited reversible voltammetric and stable impedance performances, and had high reproducibility of standard potentials between normal and bending states.
ANALYTICA CHIMICA ACTA
(2024)
Article
Chemistry, Analytical
Ke Yang, Ying Liu, Min Deng, Peipei Wang, Dan Cheng, Songjiao Li, Longwei He
Summary: A near-infrared fluorescent probe has been developed to accurately measure the levels of peroxynitrite (ONOO-) in the endoplasmic reticulum (ER) in acute lung injury (ALI). The probe demonstrated rapid response, high selectivity, good sensitivity, and enhanced fluorescence intensity in response to ONOO-. It was successfully used to detect changes in ONOO- levels and showed significant increases in an ALI cell model and an ALI mouse model.
ANALYTICA CHIMICA ACTA
(2024)
Article
Chemistry, Analytical
Yanping Wang, Yuemei Chen, Kejun Li, Jinrong Zhou, Xin Yuan, Mei Zhang, Ke Huang
Summary: In this work, a portable analytical system based on point discharge chemical vapor generation atomic emission spectrometry (PD-CVG-AES) coupling with gold filament enrichment was designed. The highly sensitive analysis of Hg2+ indirectly realized the detection of ascorbic acid (AA). The measurement is based on the fact that Ag+ can decrease the concentration of Hg2+ by forming Ag-Hg amalgam in the presence of the reductant SnCl2, while AA can pre-reduce Ag+ to Ag0, leading to the generation of silver nanoparticles (Ag NPs). The developed novel analytical strategy broadens the application of microplasma-based AES and offers a higher level of sensitivity compared to current AA detection techniques.
ANALYTICA CHIMICA ACTA
(2024)
Article
Chemistry, Analytical
Yundi Huang, Bo Song, Kaiwen Chen, Deshu Kong, Jingli Yuan
Summary: This study developed two lysosome-targetable background-free TGL probes for efficient and accurate detection of 1O2, which can be used for monitoring endogenous 1O2 concentrations in lysosomes and discriminating variability induced by different photosensitizers. Furthermore, a smart luminescent sensor film was successfully prepared for on-site 1O2 production detection during PDT processes, offering a promising clinical monitoring tool for skin diseases.
ANALYTICA CHIMICA ACTA
(2024)
Article
Chemistry, Analytical
Wei Lang, Jia-Mei Qin, Qian-Yong Cao
Summary: A novel polymer-based probe P1 was successfully synthesized for fluorescently ratiometric sensing of H2S with high selectivity and sensitivity. A smartphone sensing platform was constructed to conduct visual quantitative detection of H2S. P1 can be employed in evaluating the level fluctuations of H2S in living cells, testing water samples/wine samples, and monitoring food freshness.
ANALYTICA CHIMICA ACTA
(2024)
Article
Chemistry, Analytical
Yuanyuan Qin, Shuda Liu, Shuyun Meng, Dong Liu, Tianyan You
Summary: The study developed a split aptamer-based sandwich-type ratiometric biosensor for the detection of 17 beta-estradiol (E2) using photoelectrochemical and electrochemical assays. The biosensor utilized split aptamer fragments to recognize E2 and trigger a hybridization chain reaction, resulting in the production of double-stranded DNA labeled with CdTe quantum dots. This DNA complex was able to sensitize CdTe quantum dots and generate response signals for E2 detection. The developed biosensor demonstrated high sensitivity and accuracy with two linear ranges and low detection limits.
ANALYTICA CHIMICA ACTA
(2024)
Article
Chemistry, Analytical
Siriwan Teepoo, Jongjit Jantra, Khaunnapa Panapong, David Taiwo Ajayi
Summary: A novel immunochromatographic assay based on hyperbranched Au plasmonic blackbodies with a smartphone readout was developed for rapid and sensitive detection of leucomalachite green residues in fish and shrimp products.
ANALYTICA CHIMICA ACTA
(2024)
Article
Chemistry, Analytical
Andrea L. Larraga-Urdaz, Borja Moreira-Alvarez, Jorge Ruiz Encinar, Jose M. Costa-Fernandez, Maria Luisa Fernandez-Sanchez
Summary: A major challenge in the 21st century is the development of point-of-care diagnostic tools. In this study, a highly sensitive and simple bioassay using AuNPs and MNAzymes was developed for rapid detection and quantification of miRNA-4739. The proposed strategy shows potential for breast cancer diagnosis.
ANALYTICA CHIMICA ACTA
(2024)
Article
Chemistry, Analytical
Xiaohan Zhao, Anyu Wang, Lingzi Zhai, Jiuhe Gao, Sizhe Lyu, Yingshan Jiang, Tian Zhong, Ying Xiao, Xi Yu
Summary: A novel method using polystyrene-coated magnetic nanoparticles for extracting monohydroxy polycyclic aromatic hydrocarbons from urine samples was investigated. The proposed method is simple, sensitive, and efficient, with desirable sensitivity for analyzing low-abundance metabolites in large volumes of complex urine samples.
ANALYTICA CHIMICA ACTA
(2024)
Article
Chemistry, Analytical
Ke Quan, Yuqing Zeng, Wenke Zhang, Fengfeng Li, Mengjiao Li, Zhihe Qing, Linlin Wu
Summary: In this study, a visual and reusable biosensor was developed for detecting substrates that are closely associated with human physiological health. The immobilized oxidase showed higher stability and sensitivity under harsh conditions, enabling reliable detection of substrates in complex fluids.
ANALYTICA CHIMICA ACTA
(2024)
Article
Chemistry, Analytical
Dongjuan Wang, Xiuqian Ding, Jinling Xie, Juan Wang, Guanhao Li, Xin Zhou
Summary: In this study, a three-in-one sensor was developed for real-time detection of biogenic amines (BAs) with high sensitivity and selectivity. The sensor showed multimodal responses and could be used to fabricate portable devices for on-site non-destructive assessment of food spoilage indicators.
ANALYTICA CHIMICA ACTA
(2024)
Article
Chemistry, Analytical
Jinting Meng, Zihao Xu, Shasha Zheng, Hongqun Yang, Tianfu Wang, Hong Wang, Yingwei Zhang
Summary: This study demonstrates the development of a cascade signal amplification system using a multi-pedal DNA walker and strand displacement reactions for the electrochemical detection of miRNA-155. The biosensor exhibited high sensitivity, selectivity, and the potential for clinical applications.
ANALYTICA CHIMICA ACTA
(2024)