Article
Chemistry, Analytical
Alaa A. Makki, Victor Massot, Hugh J. Byrne, Renaud Respaud, Dominique Bertrand, Elhadi Mohammed, Igor Chourpa, Franck Bonnier
Summary: In the clinical setting, Raman and infrared spectroscopy techniques can be effectively used for quality control of chemotherapeutic dosages, benefiting hospital workflow and patient care. A comparative study showed that these techniques combined with multivariate discriminant analysis can accurately distinguish between different chemotherapeutic formulations. Raman spectroscopy provides better accuracy than infrared for quantification of liquid samples, despite the strong contribution of excipients like glucose and mannitol.
VIBRATIONAL SPECTROSCOPY
(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
Chemistry, Analytical
Guillaume Bailly, Didier Maloubier, Guillaume Legay
Summary: In this study, a Partial Least-Squares (PLS) regression approach is proposed, which is enhanced with a few process samples. The model predictions of PLS are compared with spectrophotometric reference offline measurements on a validation set composed of real process solutions. The results show that this approach can be effective for process control, with less than 5% difference between model predictions and offline measurements, if the model is constructed properly.
JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY
(2022)
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
Chemistry, Analytical
Marina Antonio, Renato L. Carneiro, Ruben M. Maggio
Summary: This study evaluated the feasibility of using middle- and near-infrared spectroscopy, as well as Raman spectroscopy, coupled with multivariate calibration to quantify MLXForm I in commercial raw material. The results showed that NIR-PLS had the best predictive capacity.
MICROCHEMICAL JOURNAL
(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
Agronomy
Nawaf Abu-Khalaf
Summary: An electronic nose (EN) was utilized to check olive oil quality parameters, showing good performance in modeling acidity. The results demonstrated that EN can predict acidity with good precision and discriminate between diverse olive oil quality categories.
Article
Biochemical Research Methods
Ruoyu Tang, Xinyu He, Ruiqi Wang
Summary: The study presents a general computational method for constructing maps between different cell fates and parametric conditions by systematic perturbations. The method does not require accurate parameter measurements or bifurcations. The maps obtained can help in understanding how systematic perturbations drive cell fate decisions and transitions, providing valuable information for predicting and controlling cell states.
Article
Food Science & Technology
Xinxin Zhang, Shangke Li, Yang Shan, Pao Li, Liwen Jiang, Xia Liu, Wei Fan
Summary: This study uses a near-infrared diffuse reflectance spectroscopy system to accurately determine the soluble solids content of citrus without causing damage. The results show that the NIRDRS light can penetrate the thick peel to some extent, and the selection of specific characteristic variables can improve the accuracy of the quantitative analysis models with fewer variables.
JOURNAL OF FOOD PROCESSING AND PRESERVATION
(2022)
Article
Pharmacology & Pharmacy
Rania Hamed, Eman M. Mohamed, Khaldia Sediri, Mansoor A. Khan, Ziyaur Rahman
Summary: This study aimed to improve the dissolution of the poorly soluble drug LPV by preparing amorphous solid dispersions (ASDs) using the solvent evaporation method. The ASDs showed a transformation of the drug from crystalline to amorphous, with only a negligible fraction of crystalline LPV present. Compared to pure LPV, the ASDs demonstrated faster and higher drug dissolution, and remained stable against crystallization during stability testing.
INTERNATIONAL JOURNAL OF PHARMACEUTICS
(2021)
Article
Automation & Control Systems
Nicole M. Ralbovsky, Joseph P. Smith
Summary: The utilization of Raman spectroscopy with chemometrics is crucial for accurately identifying and classifying active ingredients in different tablets, impacting the safety and effectiveness of drug delivery.
JOURNAL OF CHEMOMETRICS
(2023)
Article
Biotechnology & Applied Microbiology
Pozzobon Victor, Cristobal Camarena-Bernard
Summary: A machine learning model was developed to quantify chlorophyll and carotenoids in algae simultaneously using spectrophotometric equations. The model was calibrated and validated, showing excellent accuracy and efficiency. The step-wise workflow presented in this study allows for easy adaptation by other researchers.
JOURNAL OF APPLIED PHYCOLOGY
(2023)
Article
Biochemistry & Molecular Biology
Xuejia Zhao, Ning Wang, Minghui Zhu, Xiaodan Qiu, Shengnan Sun, Yitong Liu, Ting Zhao, Jing Yao, Guangzhi Shan
Summary: Transmission Raman spectroscopy (TRS) has been shown to be a powerful tool for nondestructive quantitation in pharmaceutical manufacturing. In this study, the use of partial least-squares (PLS) enabled the construction of a model to predict drug concentrations with low error using handcrafted tablets.
Article
Agronomy
Jean-Martial Johnson, Andrew Sila, Kalimuthu Senthilkumar, Keith D. Shepherd, Kazuki Saito
Summary: The determination of nutrient concentrations in plants is crucial for crop management and environmental sustainability. In this study, NIR-MIR diffuse reflectance spectroscopy showed promising accuracy in predicting a variety of macronutrient and micronutrient concentrations in rice plants. Variations in nutrient concentrations in rice plants were influenced by agro-ecological zones and production systems.
FIELD CROPS RESEARCH
(2021)