Article
Biochemistry & Molecular Biology
Claudia Scappaticci, Stella Spera, Alessandra Biancolillo, Federico Marini
Summary: In this study, a fast and environmentally friendly analytical strategy using near-infrared spectroscopy and chemometrics was developed to identify and quantify the addition of a drug in alcoholic drinks. The approach showed high accuracy in detecting the presence of the drug and quantifying its concentration.
Article
Spectroscopy
Gerard Dumancas, Indra Adrianto
Summary: This study developed a stacked regression ensemble approach using near infrared spectroscopic method for accurate determination of biomass compositional analyses. The performance of various machine learning techniques was compared, and the stacked regression outperformed other methods, providing a more accurate prediction of biomass compositions.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2022)
Article
Food Science & Technology
Mariem Khouja, Ricardo N. M. J. Pascoa, Diana Melo, Anabela S. G. Costa, M. Antonia Nunes, Abdelhamid Khaldi, Chokri Messaoud, M. Beatriz P. P. Oliveira, Rita C. Alves
Summary: This study investigated the feasibility of using near-infrared spectroscopy to analyze the lipid content and profile of pine seeds, as well as to discriminate between different pine species. Different chemometric models were applied, and the results showed that near-infrared spectroscopy is a suitable analytical technique for lipid analysis and species discrimination of pine seeds.
Article
Automation & Control Systems
Louna Alsouki, Laurent Duval, Clement Marteau, Rami El Haddad, Francois Wahl
Summary: Relating variables X to response y is important in chemometrics. Qualitative interpretation can enhance quantitative prediction by identifying influential features. Projections (e.g. PLS) and variable selections (e.g. lasso) are used for dimension reduction in high-dimensional problems. Dual-sPLS, a variant of PLS1, provides a balance between accurate prediction and efficient interpretation through penalizations inspired by classical regression methods and the dual norm notion. It performs favorably compared to similar regression methods on simulated and real chemical data.
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS
(2023)
Article
Chemistry, Analytical
Yiming Bi, Xianwei Hao, Lu Dai, Yuhan Peng, Jinxin Tie, Yunong Tian, Fu Liao, Yongsheng Li, Wenmiao He, Shitou Li, Lili Zhang, Zhenjie Zhao, Jizhong Wu, Hui Wang
Summary: The study introduces a novel variable selection method that requires no reference information, utilizing replicate spectra and an index to evaluate variable importance. It outperforms the original partial least squares model with limited calibration samples, and shows comparable results to state-of-the-art methods with a large number of calibration samples while reducing the risk of overfitting.
ANALYTICAL LETTERS
(2022)
Article
Multidisciplinary Sciences
Emilio Gomez-Gonzalez, Alejandro Barriga-Rivera, Beatriz Fernandez-Munoz, Jose Manuel Navas-Garcia, Isabel Fernandez-Lizaranzu, Francisco Javier Munoz-Gonzalez, Ruben Parrilla-Giraldez, Desiree Requena-Lancharro, Pedro Gil-Gamboa, Cristina Rosell-Valle, Carmen Gomez-Gonzalez, Maria Jose Mayorga-Buiza, Maria Martin-Lopez, Olga Munoz, Juan Carlos Gomez-Martin, Maria Isabel Relimpio-Lopez, Jesus Aceituno-Castro, Manuel A. Perales-Esteve, Antonio Puppo-Moreno, Francisco Jose Garcia-Cozar, Lucia Olvera-Collantes, Raquel Gomez-Diaz, Silvia de los Santos-Trigo, Monserrat Huguet-Carrasco, Manuel Rey, Emilia Gomez, Rosario Sanchez-Pernaute, Javier Padillo-Ruiz, Javier Marquez-Rivas
Summary: This study demonstrates the feasibility of using hyperspectral image analysis in the visible and near-infrared range for primary screening of SARS-CoV-2. By applying spectral feature descriptors, partial least square-discriminant analysis, and artificial intelligence, information can be extracted from fluid samples and analyzed quantitatively and descriptively. The proposed technology is reagent-free, fast, scalable, and could significantly reduce the number of molecular tests required for COVID-19 mass screening, even in resource-limited settings.
SCIENTIFIC REPORTS
(2022)
Article
Chemistry, Analytical
Bo Zhou, Yan-Mei Liang, Jun Bin, Meng-Jiao Ding, Min Yang, Chao Kang
Summary: This study investigates the feasibility of using portable near-infrared spectroscopy (NIR) and infrared spectroscopy (IR) combined with multivariate calibration to determine phosphogypsum (PG) in soil. The predictive determination coefficients and root mean square error of prediction (RMSEP) for the IR and NIR partial least squares (PLS) models are 0.9933 and 1.88% and 0.8830 and 6.55%, respectively. The limits of detection (LOD) for the models are 4.0006% and 14.225%. The results obtained by extreme learning machine (ELM) and support vector machine (SVM) algorithms are similar to those obtained by PLS. The methods reported in this study have the advantages of on-site analysis, speed, and convenience for the determination of phosphogypsum in soil.
ANALYTICAL LETTERS
(2023)
Article
Chemistry, Applied
Hong-Ju He, Yangyang Wang, Mian Zhang, Yuling Wang, Xingqi Ou, Jingli Guo
Summary: This study aimed to predict the reducing sugar content of sweet potatoes using near-infrared reflectance and absorbance spectra. The results showed that the model built with optimal wavelengths had good performance in predicting the reducing sugar content.
JOURNAL OF FOOD COMPOSITION AND ANALYSIS
(2022)
Article
Automation & Control Systems
Zhonghao Xie, Xi'an Feng, Xiaojing Chen
Summary: This paper proposes a robust method for PLS based on the idea of least trimmed squares (LTS), which effectively deals with high-dimensional regressors. By formulating the LTS problem as a concave maximization problem, the complexity of solving LTS is simplified. The results from simulation and real data sets demonstrate the effectiveness and robustness of the proposed approach.
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS
(2022)
Article
Chemistry, Multidisciplinary
Karla R. Borba, Didem P. Aykas, Maria I. Milani, Luiz A. Colnago, Marcos D. Ferreira, Luis E. Rodriguez-Saona
Summary: Portable spectrometers show potential in quickly and accurately assessing various quality attributes of different types of tomatoes, demonstrating a practical and efficient method for food quality analysis.
APPLIED SCIENCES-BASEL
(2021)
Article
Chemistry, Analytical
Alessandra Biancolillo, Jean-Michel Roger, Federico Marini
Summary: In this paper, a feature selection strategy for N-way data based on the Covariance Selection (CovSel) approach, referred to as N-CovSel, is discussed. The method allows the selection of meaningful features of different dimensionality and proposes different strategies for further analysis of the selected features.
ANALYTICA CHIMICA ACTA
(2022)
Article
Chemistry, Analytical
Cristina Manis, Cristina Malegori, Eugenio Alladio, Marco Vincenti, Paolo Garofano, Filippo Barni, Andrea Berti, Paolo Oliveri
Summary: This study introduces a novel nondestructive analytical strategy using hyperspectral imaging and multivariate regression methods to accurately determine the date of biological fluids such as semen and urine, as well as blood traces. The results have significant implications for limiting the number of suspects and clarifying the sequence of events in a crime.
Article
Geosciences, Multidisciplinary
Masoud Davari, Salah Aldin Karimi, Hossein Ali Bahrami, Sayed Mohammad Taher Hossaini, Soheyla Fahmideh
Summary: The study demonstrated that using spectroscopy for rapid estimation of soil engineering properties showed promising results in different soil samples, with good accuracy for some properties but room for improvement for others.
Article
Multidisciplinary Sciences
Jing Zhu, Siyu Zhang, Ruting Wang, Ruhua Fang, Lan Lei, Ji Zheng, Zhongjian Chen
Summary: This study explores an effective, noninvasive, and convenient diagnostic tool for cancer using urine based near-infrared spectroscopy (NIRS) analysis combined with machine learning algorithm. The results show that the combination of urine based NIRS analysis and machine learning can achieve high prediction accuracy, providing encouragement for further evaluation in large-scale multi-center studies.
Article
Agricultural Engineering
Isaac R. Rukundo, Mary-Grace C. Danao, Robert B. Mitchell, Curtis L. Weller
Summary: This study explores the feasibility of transferring a calibration model for nitrogen content estimation in warmseason grasses from one benchtop near infrared (NIR) spectrometer to another. The results show that the calibration model can be successfully applied to different spectrometers, although there may be a slight decrease in prediction performance during the transfer process.
BIOSYSTEMS ENGINEERING
(2022)
Article
Chemistry, Analytical
Ganghui Chu, Wensheng Cai, Xueguang Shao
ANALYTICAL LETTERS
(2017)
Article
Chemistry, Multidisciplinary
Mengli Fan, Xiuwei Liu, Xiaoming Yu, Xiaoyu Cui, Wensheng Cai, Xueguang Shao
SCIENCE CHINA-CHEMISTRY
(2017)
Article
Chemistry, Physical
Tanfeng Zhao, Haohao Fu, Tony Lehievre, Xueguang Shao, Christophe Chipot, Wensheng Cai
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2017)
Article
Chemistry, Physical
Tanfeng Zhao, Xueguang Shao, Wensheng Cai
MOLECULAR SIMULATION
(2017)
Article
Chemistry, Analytical
Cuicui Wang, Shuyu Wang, Wensheng Cai, Xueguang Shao
Article
Chemistry, Multidisciplinary
Haohao Fu, Xueguang Shao, Christophe Chipot, Wensheng Cai
Review
Chemistry, Analytical
Mian Wang, Hongle An, Wensheng Cai, Xueguang Shao
Summary: Wavelet transform (WT) is a powerful chemometric method for processing analytical data. This review summarizes the application of WT in processing near-infrared (NIR) spectrum, with a focus on the structural analysis of water in aqueous systems. By utilizing the advantages of WT in resolution enhancement and the sensitivity of NIR spectroscopy for water, the spectral features of different water structures can be obtained, making water a potential NIR spectroscopic probe for detecting structural information. The spectral changes of the NIR spectrum with temperature were found to reflect the structural changes of biomolecules or polymers in analyzing systems.
Article
Chemistry, Multidisciplinary
Cheng Guo, Jin Zhang, Wensheng Cai, Xueguang Shao
Summary: This study investigates the transferability of NIR models between different fruits using two case studies. A model for predicting strawberry soluble solids content (SSC) was established with acceptable accuracy, but directly applying this model to grape and apple spectra led to degraded performance. Spectral preprocessing improved predictions, but bias remained. Calibration transfer using SS-PFCE and PLS correction was found to effectively improve the prediction of grape and apple spectra. Therefore, calibration transfer may be a feasible way to improve the transferability of NIR models for multiple fruits.
APPLIED SCIENCES-BASEL
(2023)
Article
Automation & Control Systems
Xiaoyu Cui, Jin Zhang, Wensheng Cai, Xueguang Shao
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS
(2017)
Article
Chemistry, Analytical
Li Pao, Cai Wensheng, Shao Xueguang
CHINESE JOURNAL OF CHROMATOGRAPHY
(2017)
Article
Chemistry, Multidisciplinary
Xiu-Wei Liu, Xiao-Yu Cui, Xiao-Ming Yu, Wen-Sheng Cai, Xue-Guang Shao
CHINESE CHEMICAL LETTERS
(2017)
Article
Chemistry, Analytical
Xiaoyu Cui, Xiuwei Liu, Xiaoming Yu, Wensheng Cai, Xueguang Shao
ANALYTICA CHIMICA ACTA
(2017)
Article
Spectroscopy
Zhang Yi-ting, Wang Cui-cui, Fan Meng-li, Cai Wen-sheng, Shao Xue-guang
SPECTROSCOPY AND SPECTRAL ANALYSIS
(2016)
Article
Chemistry, Multidisciplinary
Xiaoyu Cui, Wensheng Cai, Xueguang Shao
Article
Chemistry, Multidisciplinary
Shen Wen, Shao Xueguang, Cai Wensheng
CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
(2016)