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Journal articles on the topic 'Data processing and Chemometrics'

Author: Grafiati

Published: 25 January 2025

Last updated: 31 July 2025

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1

EL-Gindy, Alaa, and Ghada M. Hadad. "Chemometrics in Pharmaceutical Analysis: An Introduction, Review, and Future Perspectives." Journal of AOAC INTERNATIONAL 95, no. 3 (2012): 609–23. http://dx.doi.org/10.5740/jaoacint.sge_el-gindy.

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Abstract Chemometrics is the application of statistical and mathematical methods to analytical data to permit maximum collection and extraction of useful information. The utility of chemometric techniques as tools enabling multidimensional calibration of selected spectroscopic, electrochemical, and chromatographic methods is demonstrated. Application of this approach mainly for interpretation of UV-Vis and near-IR (NIR) spectra, as well as for data obtained by other instrumental methods, makes identification and quantitative analysis of active substances in complex mixtures possible, especiall

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Hibbert, David B. "Vocabulary of concepts and terms in chemometrics (IUPAC Recommendations 2016)." Pure and Applied Chemistry 88, no. 4 (2016): 407–43. http://dx.doi.org/10.1515/pac-2015-0605.

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AbstractRecommendations are given concerning the terminology relating to chemometrics. Building on ISO definitions of terms for basic concepts in statistics the vocabulary is concerned with mainstream chemometric methods. Where methods are used widely in science, definitions are given that are most useful to chemical applications. Vocabularies are given for general data processing, experimental design, classification, calibration and general multivariate methods.

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Dumancas, Gerard G., Ghalib Bello, Jeff Hughes, et al. "Chemometrics." International Journal of Fog Computing 2, no. 1 (2019): 1–42. http://dx.doi.org/10.4018/ijfc.2019010101.

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The accumulation of data from various instrumental analytical instruments has paved a way for the application of chemometrics. Challenges, however, exist in processing, analyzing, visualizing, and storing these data. Chemometrics is a relatively young area of analytical chemistry that involves the use of statistics and computer applications in chemistry. This article will discuss various computational and storage tools of big data analytics within the context of analytical chemistry with examples, applications, and usage details in relation to fog computing. The future of fog computing in chem

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Whitfield, Matthew B., and Mari S. Chinn. "Near infrared spectroscopic data handling and chemometric analysis with the R statistical programming language: A practical tutorial." Journal of Near Infrared Spectroscopy 25, no. 6 (2017): 363–80. http://dx.doi.org/10.1177/0967033517740768.

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Near infrared spectroscopy is widely used for compositional analysis of bulk materials because it is inexpensive, fast, and non-destructive. However, the chemometric techniques required to produce near infrared calibrations are varied and complex. While there are a number of commercial applications capable of implementing these techniques, there has also been a recent proliferation of R packages for chemometrics. The R programming language has greater capabilities for data processing, automation of multiple analyses, and user development of new techniques than many of the closed-source, graphi

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Artemenko, Vladuslav, and Volodymyr Petrovych. "NEW CONCEPT OF CHEMOMETRICS." Automobile Roads and Road Construction, no. 113.2 (2023): 117–32. http://dx.doi.org/10.33744/0365-8171-2023-113.2-117-132.

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The parametric statistical methods of the research experimental data most often use presently in chemometrics. If experimental data do not correspond to the normal probabilistic distribution that in this case it is impossible prodice adequate data processing. At recently in chemometrics more often started to use the classical nonparametric methods. The classical nonparametric methods do not handle the raw datas probabilistic distribution. But these methods when undertakind the real calculations don’t care use that or other types of the distributions. The classical nonparametric methods under i

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Pereira da Cunha, Pedro Henrique, Gabriely Silveira Folli, Sara Joaquina Inocencio Dionisio, Amanda Guedes Caldeira, and Paulo Roberto Filgueiras. "Tutorial para aplicação didática de quimiometria em software gratuito – Parte II: Regressão por Mínimos Quadrados Parciais (PLS) em dados de infravermelho médio e próximo para determinação de teor de adulterantes e propriedades físico-químicas." Revista Ifes Ciência 10, no. 4 (2024): 01–16. http://dx.doi.org/10.36524/ric.v10i4.2535.

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The constant advance in technology, instrumentation, and the increase in data generation capacity has resulted in a new challenge for chemists: how to deal with complex, extensive, and multidimensional data sets. In this scenario, chemometrics emerged as a branch of chemistry specialized in the application of statistical and mathematical techniques for the analysis of multivariate analytical data, resulting in more precise and reliable scientific conclusions. As it is a relatively new area, there is still a lack of educational resources on the subject, and chemometric approaches are mostly con

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Vandeerstraeten, F., C. Wojciechowski, N. Dupuy, and J. P. Huvenne. "Recognition of starch origin and modifications by chemometrics spectral data processing (in French)." Analusis 26, no. 8 (1998): 57–62. http://dx.doi.org/10.1051/analusis:199826080057.

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Musa, Ayoko, Ward, Rösch, Brown, and Rainey. "Factors Affecting Microalgae Production for Biofuels and the Potentials of Chemometric Methods in Assessing and Optimizing Productivity." Cells 8, no. 8 (2019): 851. http://dx.doi.org/10.3390/cells8080851.

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Microalgae are swift replicating photosynthetic microorganisms with several applications for food, chemicals, medicine and fuel. Microalgae have been identified to be suitable for biofuels production, due to their high lipid contents. Microalgae-based biofuels have the potential to meet the increasing energy demands and reduce greenhouse gas (GHG) emissions. However, the present state of technology does not economically support sustainable large-scale production. The biofuel production process comprises the upstream and downstream processing phases, with several uncertainties involved. This re

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Kebede, Biniam, Pui Lee, Sze Leong, et al. "A Chemometrics Approach Comparing Volatile Changes during the Shelf Life of Apple Juice Processed by Pulsed Electric Fields, High Pressure and Thermal Pasteurization." Foods 7, no. 10 (2018): 169. http://dx.doi.org/10.3390/foods7100169.

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High-Pressure Processing (HPP) and Pulsed Electric Fields (PEF) processing technologies are being used increasingly on a commercial basis, with high-quality labelled fruit juices being one of the most important promotion strategies. Quality-related enzymes, which might still be active after HPP and PEF pasteurization, can cause undesirable aroma changes during storage. This study investigated volatile changes during the shelf life of PEF (15.5 kV/cm and specific energy of 158 kJ/L), HPP (600 MPa for 3 min), and thermally (72 °C for 15 s) pasteurized Jazz apple juices—up to five weeks. To have

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Pacheco-Londoño, Leonardo C., John R. Castro-Suarez, and Samuel P. Hernández-Rivera. "Detection of Nitroaromatic and Peroxide Explosives in Air Using Infrared Spectroscopy: QCL and FTIR." Advances in Optical Technologies 2013 (May 7, 2013): 1–8. http://dx.doi.org/10.1155/2013/532670.

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A methodology for processing spectroscopic information using a chemometrics-based analysis was designed and implemented in the detection of highly energetic materials (HEMs) in the gas phase at trace levels. The presence of the nitroaromatic HEM 2,4-dinitrotoluene (2,4-DNT) and the cyclic organic peroxide triacetone triperoxide (TATP) in air was detected by chemometrics-enhanced vibrational spectroscopy. Several infrared experimental setups were tested using traditional heated sources (globar), modulated and nonmodulated FT-IR, and quantum cascade laser- (QCL-) based dispersive IR spectroscopy

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Gudjónsdóttir, María, Gudrún Svana Hilmarsdóttir, Ólafur Ögmundarson, and Sigurjón Arason. "Near-Infrared Spectroscopy and Chemometrics for Effective Online Quality Monitoring and Process Control during Pelagic Fishmeal and Oil Processing." Foods 13, no. 8 (2024): 1186. http://dx.doi.org/10.3390/foods13081186.

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Near-infrared spectroscopy has become a common quality assessment tool for fishmeal products during the last two decades. However, to date it has not been used for active online quality monitoring during fishmeal processing. Our aim was to investigate whether NIR spectroscopy, in combination with multivariate chemometrics, could actively predict the changes in the main chemical quality parameters of pelagic fishmeal and oil during processing, with an emphasis on lipid quality changes. Results indicated that partial least square regression (PLSR) models from the NIR data effectively predicted p

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Stone, David C. "Application of median filtering to noisy data." Canadian Journal of Chemistry 73, no. 10 (1995): 1573–81. http://dx.doi.org/10.1139/v95-195.

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The properties and application of the median filter are investigated using both simulated and real data for signals evolving with time. Comparison is made with existing numerical techniques for drift compensation and noise reduction in analytical measurements such as the moving average and Savitzky–Golay digital filters. The median filter provides a means for dealing with "spiky" noise and separating peaks from a slowly changing baseline, even when the exact nature of the drift and noise distribution is not known. Median filtering is a useful and complementary addition to existing digital filt

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Covaciu, Florina-Dorina, Camelia Berghian-Grosan, Ioana Feher, and Dana Alina Magdas. "Edible Oils Differentiation Based on the Determination of Fatty Acids Profile and Raman Spectroscopy—A Case Study." Applied Sciences 10, no. 23 (2020): 8347. http://dx.doi.org/10.3390/app10238347.

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This study proposes a comparison between two analytical techniques for edible oil classification, namely gas-chromatography equipped with a flame ionization detector (GC-FID), which is an acknowledged technique for fatty acid analysis, and Raman spectroscopy, as a real time noninvasive technique. Due to the complexity of the investigated matrix, we used both methods in connection with chemometrics processing for a quick and valuable evaluation of oils. In addition to this, the possible adulteration of investigated oil varieties (sesame, hemp, walnut, linseed, sea buckthorn) with sunflower oil

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Ivask, K. "CHEMOMETRIC METHODS IN PROCESSING THERMOCHROMATOGRAPHIC DATA." Proceedings of the Estonian Academy of Sciences. Chemistry 44, no. 2/3 (1995): 132. http://dx.doi.org/10.3176/chem.1995.2/3.07.

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Dubrovkin, Joseph. "A Novel Compression Method of Spectral Data Matrix Based on the Low-Rank Approximation and the Fast Fourier Transform of the Singular Vectors." Applied Spectroscopy 76, no. 3 (2021): 369–78. http://dx.doi.org/10.1177/00037028211044759.

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Storage, processing, and transfer of huge matrices are becoming challenging tasks in the process analytical technology and scientific research. Matrix compression can solve these problems successfully. We developed a novel compression method of spectral data matrix based on its low-rank approximation and the fast Fourier transform of the singular vectors. This method differs from the known ones in that it does not require restoring the low-rank approximated matrix for further Fourier processing. Therefore, the compression ratio increases. A compromise between the losses of the accuracy of the

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Rasouli, Zolaikha, and Raouf Ghavami. "Simultaneously detection of calcium and magnesium in various samples by calmagite and chemometrics data processing." Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 169 (December 2016): 72–81. http://dx.doi.org/10.1016/j.saa.2016.06.027.

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17

Tomassetti, Mauro, Federico Marini, Corrado Di Natale, Mauro Castrucci, and Luigi Campanella. "Yeast-Based Direct Catalytic Ethanol Fuel Cell Biosensors: A Batch Analysis Apparatus Combined with Chemometrics for Qualitative Carbohydrate Detection." Biosensors 15, no. 2 (2025): 96. https://doi.org/10.3390/bios15020096.

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A novel strategy for the qualitative analysis of carbohydrates is developed, utilizing a direct catalytic fuel cell (DCFC) as a sensor, combined with chemometric tools for processing the resulting response curves. Specifically, carbohydrate solutions were incubated with yeast to produce alcohol, and the corresponding current decay trends were measured using a direct catalytic fuel cell designed for ethanol detection. Multiple data processing approaches were then evaluated. Initially, the entire set of data points from the response curves was analyzed using principal component analysis (PCA). T

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Dia, Syahril Maulid, Anggita Rosiana Putri, and Luthfi Ahmad Muchlashi. "Detection of Adulterants Metanil Yellow in Turmeric Powder Using Fourier Transform Infrared (FTIR) Spectroscopy Combined with Chemometrics OPLS-DA and PLS." IJCA (Indonesian Journal of Chemical Analysis) 7, no. 1 (2024): 64–71. http://dx.doi.org/10.20885/ijca.vol7.iss1.art7.

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Turmeric powder (Curcuma longa L.) is often used for food coloring and flavoring. The high demand for turmeric powder has led to adulteration, one of which is metanil yellow. This study aims to detect metanil yellow dye in turmeric powder using Infrared Spectroscopy (FT-IR) and Chemometrics. The chemometrics model was built by preparing turmeric powder and metanil yellow in the concentration range of 0-50% (w/w). Data was processed using multivariate calibration using OPLS-DA (Orthogonal Partial Least Squares Discriminant Analysis) and PLS (Partial Last Square). The results obtained from OPLS-

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Liu, Ziyi, Luning Li, Weiming Xu, et al. "Investigation into the Affect of Chemometrics and Spectral Data Preprocessing Approaches upon Laser-Induced Breakdown Spectroscopy Quantification Accuracy Based on MarSCoDe Laboratory Model and MarSDEEP Equipment." Remote Sensing 15, no. 13 (2023): 3311. http://dx.doi.org/10.3390/rs15133311.

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As part of China’s Tianwen-1 Mars mission, the Mars Surface Composition Detector (MarSCoDe) instrument on the Zhurong rover adopts laser-induced breakdown spectroscopy (LIBS) to perform chemical component detection of the materials on the Martian surface. However, it has always been a challenging issue to achieve high accuracy in LIBS quantification. This study investigated the effect of chemometrics and spectral data preprocessing approaches on LIBS quantification accuracy based on different chemometrics algorithms and diverse preprocessing methods. A total of 2340 LIBS spectra were collected

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de Oliveira, Elcio. "Highlighting the Importance of Data Treatment in Analytical Chemistry." Brazilian Journal of Analytical Chemistry 11, no. 45 (2024): 1–2. http://dx.doi.org/10.30744/brjac.2179-3425.editorial.n45.

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In recent decades, statistical analysis and data processing have become essential tools in Analytical Chemistry, ensuring reliable results from experimental data treatment. Some of the main statistical techniques used in this field include descriptive statistics, hypothesis tests, quality control of analytical measurements, calibration methods in instrumental analysis with a focus on regression lines, nonparametric and robust methods, experimental design, response surface methodology associated with the optimization of analytical methods, uncertainty evaluation and its application for complian

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Huang, Rui, Shuangcheng Ma, Shengyun Dai, and Jian Zheng. "Application of Data Fusion in Traditional Chinese Medicine: A Review." Sensors 24, no. 1 (2023): 106. http://dx.doi.org/10.3390/s24010106.

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Traditional Chinese medicine is characterized by numerous chemical constituents, complex components, and unpredictable interactions among constituents. Therefore, a single analytical technique is usually unable to obtain comprehensive chemical information. Data fusion is an information processing technology that can improve the accuracy of test results by fusing data from multiple devices, which has a broad application prospect by utilizing chemometrics methods, adopting low-level, mid-level, and high-level data fusion techniques, and establishing final classification or prediction models. Thi

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Khokha, Yurii, and Myroslava Yakovenko. "Use of chemometric methods and regression models in processing NIR spectra of peat for quantitative determination of its chemical and technological indicators." Geology and Geochemistry of Combustible Minerals 3-4, no. 195-196 (2024): 100–125. https://doi.org/10.15407/ggcm2024.195-196.100.

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The article discusses theoretical and practical aspects of the use of near infrared (NIR) spectroscopy combined with chemometrics for express analysis of peat. Near infrared spectroscopy provides a significant amount of information about complex organic systems, including irregular polymers such as peat. Compared to classical analytical methods, NIR spectrometry allows analysis without complex sample preparation with analysis time measured in minutes. Since the results represent the intensity of radiation reflection in the overtone range of fundamental frequencies, their processing requires th

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Palani, Bharani Kumar, Marta Siol, Sina Makouie, Joanna Bryś, Eliza Gruczyńska-Sękowska, and Piotr Koczoń. "Investigation of Oil Extracted from Roasted and Unroasted Oats with Use of Chemometrics." Applied Sciences 14, no. 24 (2024): 11481. https://doi.org/10.3390/app142411481.

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One of the beneficial components of oats is oil that is rich in fatty acids and has excellent health and technological potential. During thermal processing, the oil is prone to chemical changes, both beneficial and adverse. One such processing method is roasting, which involves heating the product uniformly at a temperature below its melting point. The primary objective is to evaluate and report with statistical models how the chemical changes that occur during the roasting of whole oat grains affect the properties and quality of the oil found in the oat grains. To achieve this goal, a pressur

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Ciaccheri, Leonardo, Barbara Adinolfi, Andrea Azelio Mencaglia, and Anna Grazia Mignani. "Bluetooth-Connected Pocket Spectrometer and Chemometrics for Olive Oil Applications." Foods 11, no. 15 (2022): 2265. http://dx.doi.org/10.3390/foods11152265.

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Unsaturated fatty acids are renowned for their beneficial effects on the cardiovascular system. The high content of unsaturated fatty acids is a benefit of vegetable fats and an important nutraceutical indicator. The ability to quickly check fat composition of an edible oil could be advantageous for both consumers and retailers. A Bluetooth-connected pocket spectrometer operating in NIR band was used for analyzing olive oils of different qualities. Reference data for fatty acid composition were obtained from a certified analytical laboratory. Chemometrics was used for processing data, and pred

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Arndt, Maike, Alissa Drees, Christian Ahlers, and Markus Fischer. "Determination of the Geographical Origin of Walnuts (Juglans regia L.) Using Near-Infrared Spectroscopy and Chemometrics." Foods 9, no. 12 (2020): 1860. http://dx.doi.org/10.3390/foods9121860.

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The prices of walnuts vary according to their geographical origin and, therefore, offer a financial incentive for adulteration. A reliable analysis method is required to quickly detect possible misdeclarations and thus prevent food fraud. In this study, a method to distinguish between seven geographical origins of walnuts using Fourier transform near-infrared (FT-NIR) spectroscopy combined with chemometrics as a fast, versatile, and easy to handle analytical tool was developed. NIR spectra of 212 ground and afterwards freeze-dried walnut samples, harvested in three consecutive years (2017–2019

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Dai, Linghao, Yang Guan, Bo Wang, and Linyan Wang. "Current role and future perspectives of chemometrics in spectroscopic and chromatographic analysis of traditional Chinese medicines." Materials Express 12, no. 2 (2022): 202–13. http://dx.doi.org/10.1166/mex.2022.2156.

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Recently, Traditional Chinese Medicines (TCMs), having a rich history in China for their use in maintaining health and treating disease, have gained popularity worldwide. However, their modernization and globalization are impeded due to their “multi-component, multi-pathway, and multi-target” properties. Chemometrics, a comprehensive product of statistics, computers, and information, is an interfacial discipline that extracts practical information from large chemical and biochemical datasets, beneficial to overcome TCMs restrictions. This review summarized key research findings on the basis an

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Suhandy, Diding, and Meinilwita Yulia. "Classification of Lampung robusta Specialty Coffee According to Differences in Cherry Processing Methods Using UV Spectroscopy and Chemometrics." Agriculture 11, no. 2 (2021): 109. http://dx.doi.org/10.3390/agriculture11020109.

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The postharvest processing factors including cherry processing methods highly influence the final quality of coffee beverages, especially in the composition of several coffee metabolites such as glucose, fructose, the amino acid (glutamic acid), and chlorogenic acids (CGA) as well as trigonelline contents. In this research, UV spectroscopy combined with chemometrics was used to classify a ground roasted Lampung robusta specialty coffee according to differences in the cherry processing methods. A total of 360 samples of Lampung robusta specialty coffee with 1 g of weight for each sample from th

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Wang, Lulu. "Terahertz Imaging for Breast Cancer Detection." Sensors 21, no. 19 (2021): 6465. http://dx.doi.org/10.3390/s21196465.

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Terahertz (THz) imaging has the potential to detect breast tumors during breast-conserving surgery accurately. Over the past decade, many research groups have extensively studied THz imaging and spectroscopy techniques for identifying breast tumors. This manuscript presents the recent development of THz imaging techniques for breast cancer detection. The dielectric properties of breast tissues in the THz range, THz imaging and spectroscopy systems, THz radiation sources, and THz breast imaging studies are discussed. In addition, numerous chemometrics methods applied to improve THz image resolu

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Escuredo, Olga, María Shantal Rodríguez-Flores, Laura Meno, and María Carmen Seijo. "Prediction of Physicochemical Properties in Honeys with Portable Near-Infrared (microNIR) Spectroscopy Combined with Multivariate Data Processing." Foods 10, no. 2 (2021): 317. http://dx.doi.org/10.3390/foods10020317.

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There is an increase in the consumption of natural foods with healthy benefits such as honey. The physicochemical composition contributes to the particularities of honey that differ depending on the botanical origin. Botanical and geographical declaration protects consumers from possible fraud and ensures the quality of the product. The objective of this study was to develop prediction models using a portable near-Infrared (MicroNIR) Spectroscopy to contribute to authenticate honeys from Northwest Spain. Based on reference physicochemical analyses of honey, prediction equations using principal

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Anzardi, Maria B., Juan A. Arancibia, and Alejandro C. Olivieri. "Processing multi-way chromatographic data for analytical calibration, classification and discrimination: A successful marriage between separation science and chemometrics." TrAC Trends in Analytical Chemistry 134 (January 2021): 116128. http://dx.doi.org/10.1016/j.trac.2020.116128.

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Lobanov, Alexei V., Ivan A. Borisov, Sherald H. Gordon, Richard V. Greene, Timothy D. Leathers, and Anatoly N. Reshetilov. "Analysis of ethanol–glucose mixtures by two microbial sensors: application of chemometrics and artificial neural networks for data processing." Biosensors and Bioelectronics 16, no. 9-12 (2001): 1001–7. http://dx.doi.org/10.1016/s0956-5663(01)00246-9.

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Lolli, Veronica, Animesh Acharjee, Donato Angelino, et al. "Chemical Characterization of Capsule-Brewed Espresso Coffee Aroma from the Most Widespread Italian Brands by HS-SPME/GC-MS." Molecules 25, no. 5 (2020): 1166. http://dx.doi.org/10.3390/molecules25051166.

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Coffee capsules market is on the rise as it allows access to a wide selection of coffee, differing in taste and brand. However, few data about the chemical characterization of the capsule-brewed coffee aroma are available. In this work, an untargeted approach using headspace solid-phase microextraction (HS-SPME) coupled to gas chromatography–mass spectrometry (GC-MS) and combined to chemometrics was performed to study and compare aroma profile from 65 capsule-brewed espresso coffees (ECs) commercialized by five of the most representative brands in Italy. Volatile profiles obtained from ECs wer

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Antonova, Olga, Javier Calvo, and Andreas Seifert. "Rapid Detection of Thermal Treatment of Honey by Chemometrics-Assisted FTIR Spectroscopy." Foods 10, no. 11 (2021): 2892. http://dx.doi.org/10.3390/foods10112892.

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Honey, as a nutritious natural sweetener produced by honeybees, offers a unique biochemical composition with great benefit to human health. Transportation and storage conditions as well as violations of processing can lead to decomposition of vitamins, destruction of the integrity of the antioxidant components and enzymes, and further biochemical changes with impact on nutritional quality. We developed a fast detection method of adulterations or changes of honey caused by thermal exposure, which does not require any sample pretreatment. By Fourier-transform infrared spectroscopy, supported by

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Steidle Neto, Antonio José, João L. M. P. de Lima, Alexandre Maniçoba da Rosa Ferraz Jardim, Daniela de Carvalho Lopes, and Thieres George Freire da Silva. "Discrimination of Fungicide-Contaminated Lettuces Based on Maximum Residue Limits Using Spectroscopy and Chemometrics." Horticulturae 10, no. 8 (2024): 828. http://dx.doi.org/10.3390/horticulturae10080828.

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The fast and effective monitoring of agrochemical residues is essential for assuring food safety, since many agricultural products are sprayed with pesticides and commercialised without waiting for the pre-harvest interval. In this study, we investigated the use of spectral reflectance combined with principal component analysis (PCA) and partial least squares discriminant analysis (PLS-DA) to evaluate the discrimination of fungicide-contaminated lettuces, considering three maximum residue limits (MRLs) [3.5, 5, and 7 mg carbon disulphide (CS2) kg−1]. The non-systemic Mancozeb fungicide (dithio

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Hu, Shiqi, and Le Wang. "Age Discrimination of Chinese Baijiu Based on Midinfrared Spectroscopy and Chemometrics." Journal of Food Quality 2021 (September 1, 2021): 1–14. http://dx.doi.org/10.1155/2021/5527826.

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Baijiu is a traditional and popular Chinese liquor which is affected by the storage time. The longer the storage time of Baijiu is, the better its quality is. In this paper, the raw and mellow Baijiu samples from different storage time are discriminated accurately throughout midinfrared (MIR) spectroscopy and chemometrics. Firstly, changing regularities of the substances in Chinese Baijiu are discussed by gas chromatography-mass spectrometry (GC-MS) during the aging process. Then, infrared spectrums of Baijiu samples are processed by smoothing, multivariate baseline correction, and the first a

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Siyukhova, N. T., Z. T. Tazova, L. V. Lunina, and Z. N. Blyagoz. "Analytical quality control of wines and wine materials." New Technologies 18, no. 4 (2023): 78–94. http://dx.doi.org/10.47370/2072-0920-2022-18-4-78-94.

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Ensuring food safety of the quality of sold products is one of the urgent problems of the wine industry. The trend of falsification of well-known brands of domestic and imported wines is a characteristic feature of the modern market of wine products. Known methodological bases for assessing the quality of wine products in most cases do not have the potential to recognize many modern «technological solutions». To solve this problem an analytical method can be proposed on modern equipment "FTIR BACCHUS 3". This analyzer allows you to determine the chemical substances and the range characteristic

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Aouadi, Balkis, John-Lewis Zinia Zaukuu, Flora Vitális, et al. "Historical Evolution and Food Control Achievements of Near Infrared Spectroscopy, Electronic Nose, and Electronic Tongue—Critical Overview." Sensors 20, no. 19 (2020): 5479. http://dx.doi.org/10.3390/s20195479.

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Amid today’s stringent regulations and rising consumer awareness, failing to meet quality standards often results in health and financial compromises. In the lookout for solutions, the food industry has seen a surge in high-performing systems all along the production chain. By virtue of their wide-range designs, speed, and real-time data processing, the electronic tongue (E-tongue), electronic nose (E-nose), and near infrared (NIR) spectroscopy have been at the forefront of quality control technologies. The instruments have been used to fingerprint food properties and to control food productio

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Guo, Mei, Zhicong Wu, Qi An, et al. "Comparison of Volatile Oils and Primary Metabolites of Raw and Honey-Processed Ephedrae Herba by GC–MS and Chemometrics." Journal of AOAC INTERNATIONAL 105, no. 2 (2021): 576–86. http://dx.doi.org/10.1093/jaoacint/qsab139.

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Abstract Background Ephedrae Herba (EH) is the terrestrial stem of Ephedra sinica Stapf, E. intermedia Schrenk et C. A. Mey., or E. equisetina Bge, which has been used as a diaphoretic, antiasthmatic, and diuretic. Honey-processed EH (HEH) is a widely used traditional Chinese medicine, and has a better effect of dispersing lung qi and relieving asthma and a lower effect of dispelling cold than raw EH (REH). Objective To understand the differences in volatile oils and primary metabolites between REH and honey-processed HEH, and to provide a reference for elucidating the mechanism behind the eff

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Mohamad Rafi, Mohamad Rafi, Bayu Nurcahyo Bayu Nurcahyo, Wulan Tri Wahyuni, et al. "Feasibility of UV-Vis Spectral Fingerprinting Combined with Chemometrics for Rapid Detection of Phyllanthus niruri Adulteration with Leucaena leucocephala." Sains Malaysiana 50, no. 4 (2021): 997–1006. http://dx.doi.org/10.17576/jsm-2021-5004-10.

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Phyllanthus niruri is widely used in Indonesia as immunostimulant. The morphology of Leucaena leucocephala leaves is similar to that of P. niruri leaves. L. leucocephala is easy to find and collect because it is widely distributed in the world. Therefore, it is likely P. niruri could be adulterated with L. leucocephala. Therefore, identification and authentication of P. niruri is important to ensure the raw materials used are original without any substitution or mixture with other similar plants causing inconsistencies in their efficacy. In this paper, we described feasibility used of UV-Vis s

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Segelke, Torben, Stefanie Schelm, Christian Ahlers, and Markus Fischer. "Food Authentication: Truffle (Tuber spp.) Species Differentiation by FT-NIR and Chemometrics." Foods 9, no. 7 (2020): 922. http://dx.doi.org/10.3390/foods9070922.

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Truffles are certainly the most expensive mushrooms; the price depends primarily on the species and secondly on the origin. Because of the price differences for the truffle species, food fraud is likely to occur, and the visual differentiation is difficult within the group of white and within the group of black truffles. Thus, the aim of this study was to develop a reliable method for the authentication of five commercially relevant truffle species via Fourier transform near-infrared (FT-NIR) spectroscopy as an easy to handle approach combined with chemometrics. NIR-data from 75 freeze-dried f

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Xu, Lu, Hai-Yan Fu, Chen-Bo Cai, and Yuan-Bin She. "Quality Degradation of Chinese White Lotus Seeds Caused by Dampening during Processing and Storage: Rapid and Nondestructive Discrimination Using Near-Infrared Spectroscopy." Journal of Analytical Methods in Chemistry 2015 (2015): 1–7. http://dx.doi.org/10.1155/2015/345352.

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Dampening during processing or storage can largely influence the quality of white lotus seeds (WLS). This paper investigated the feasibility of using near-infrared (NIR) spectroscopy and chemometrics for rapid and nondestructive discrimination of the dampened WLS. Regular (n=167) and dampened (n=118) WLS objects were collected from five main producing areas and NIR reflectance spectra (4000–12000 cm−1) were measured for bare kernels. The influence of spectral preprocessing methods, including smoothing, taking second-order derivatives (D2), and standard normal variate (SNV), on partial least sq

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Cavdaroglu, Cagri, and Banu Ozen. "Prediction of vinegar processing parameters with chemometric modelling of spectroscopic data." Microchemical Journal 171 (December 2021): 106886. http://dx.doi.org/10.1016/j.microc.2021.106886.

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Xie, Yu-Long, Ji-Hong Wang, Yi-Zeng Liang, and Ru-Qin Yu. "Robust Kalman filter as a chemometric method for analytical data processing." Analytica Chimica Acta 269, no. 2 (1992): 307–16. http://dx.doi.org/10.1016/0003-2670(92)85417-5.

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Castro, Rafael C., Ricardo N. M. J. Páscoa, M. Lúcia M. F. S. Saraiva, João L. M. Santos, and David S. M. Ribeiro. "Chemometric models for data processing in quantum dots-based photoluminescence methodologies." Coordination Chemistry Reviews 502 (March 2024): 215605. http://dx.doi.org/10.1016/j.ccr.2023.215605.

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Alzagameem, Abla, Michel Bergs, Xuan Tung Do, et al. "Low-Input Crops as Lignocellulosic Feedstock for Second-Generation Biorefineries and the Potential of Chemometrics in Biomass Quality Control." Applied Sciences 9, no. 11 (2019): 2252. http://dx.doi.org/10.3390/app9112252.

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Lignocellulose feedstock (LCF) provides a sustainable source of components to produce bioenergy, biofuel, and novel biomaterials. Besides hard and soft wood, so-called low-input plants such as Miscanthus are interesting crops to be investigated as potential feedstock for the second generation biorefinery. The status quo regarding the availability and composition of different plants, including grasses and fast-growing trees (i.e., Miscanthus, Paulownia), is reviewed here. The second focus of this review is the potential of multivariate data processing to be used for biomass analysis and quality

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Huang, Shiluo, Yining Jin, Wei Jin, and Ying Mu. "Analytical-Chemistry-Informed Transformer for Infrared Spectra Modeling." Proceedings of the AAAI Conference on Artificial Intelligence 39, no. 16 (2025): 17440–48. https://doi.org/10.1609/aaai.v39i16.33917.

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Infrared (IR) spectroscopy is a fundamental technique in analytical chemistry. Recently, deep learning (DL) has drawn great interest as the modeling method of infrared spectral data. However, unlike vision or language tasks, IR spectral data modeling is faced with the problem of calibration transfer and has distinctive characteristics. Introducing the prior knowledge of IR spectroscopy could guide the DL methods to learn representations aligned with the domain-invariant characteristics of spectra, and thus improve the performance. Despite such potential, there is a notable absence of DL method

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Al Ktash, Mohammad, Mona Knoblich, Frank Wackenhut, and Marc Brecht. "UV Hyperspectral Imaging and Chemometrics for Honeydew Detection: Enhancing Cotton Fiber Quality." Chemosensors 13, no. 1 (2025): 21. https://doi.org/10.3390/chemosensors13010021.

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Cotton, the most widely produced natural fiber, is integral to the textile industry and sustains the livelihoods of millions worldwide. However, its quality is frequently compromised by contamination, particularly from honeydew, a substance secreted by insects that leads to the formation of sticky fibers, thereby impeding textile processing. This study investigates ultraviolet (UV) hyperspectral imaging (230–380 nm) combined with multivariate data analysis to detect and quantify honeydew contaminations in real cotton samples. Reference cotton samples were sprayed multiple times with honey solu

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Yulia, Meinilwita, and Diding Suhandy. "Quantification of Corn Adulteration in Wet and Dry-Processed Peaberry Ground Roasted Coffees by UV–Vis Spectroscopy and Chemometrics." Molecules 26, no. 20 (2021): 6091. http://dx.doi.org/10.3390/molecules26206091.

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In this present research, a spectroscopic method based on UV–Vis spectroscopy is utilized to quantify the level of corn adulteration in peaberry ground roasted coffee by chemometrics. Peaberry coffee with two types of bean processing of wet and dry-processed methods was used and intentionally adulterated by corn with a 10–50% level of adulteration. UV–Vis spectral data are obtained for aqueous samples in the range between 250 and 400 nm with a 1 nm interval. Three multivariate regression methods, including partial least squares regression (PLSR), multiple linear regression (MLR), and principal

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Yi, Lunzhao, Naiping Dong, Yonghuan Yun, et al. "Chemometric methods in data processing of mass spectrometry-based metabolomics: A review." Analytica Chimica Acta 914 (March 2016): 17–34. http://dx.doi.org/10.1016/j.aca.2016.02.001.

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Cattaneo, Tiziana MP, Maurizio Cutini, Alessandro Cammerata, et al. "Near infrared spectroscopic and aquaphotomic evaluation of the efficiency of solar dehydration processes in pineapple slices." Journal of Near Infrared Spectroscopy 29, no. 6 (2021): 352–58. http://dx.doi.org/10.1177/09670335211054303.

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Parallel transformation tests on pineapple slices using two micro drying plants (M1 and M2) operating with solar energy were carried out. Method M1 consisted of an active fan at the top, whose ventilation rate depended on the internal temperature. Method M2 had a continuously working fan at the bottom. The dehydration performance of these two micro-plants was compared by collecting spectra from pineapple slices in reflectance mode (900–1600 nm) at three different times: (0) process start, (1) during the process [48 h] and (2) process end [56 h]. Simultaneously, dry matter, titratable acidity (

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