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Journal articles on the topic 'PLSDA/PCA'

Author: Grafiati

Published: 10 September 2022

Last updated: 31 July 2025

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1

Yan, Si-Min, Zi-Feng Hu, Cheng-Xin Wu, et al. "Electronic Tongue Combined with Chemometrics to Provenance Discrimination for a Green Tea (Anji-White Tea)." Journal of Food Quality 2017 (2017): 1–6. http://dx.doi.org/10.1155/2017/3573197.

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This paper aims to provide a stable instrumental method for provenance discrimination of Anji-White tea by its distinctive taste. 180 authentic and 60 counterfeit white tea samples were collected for specific geographical origins detection; all of them were measured by electronic tongue coupled with 7 independent sensors. Therefore, chemometrics methods, principal component analysis (PCA), and partial least squares discriminant analysis (PLSDA) were performed in classification. The PCA distribution shows that, in provenance analysis, PCA is a simple and reliable tool for small sample sets, but

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2

Ma, Yue, Yichao Xu, Hui Yan, and Guozheng Zhang. "On-line identification of silkworm pupae gender by short-wavelength near infrared spectroscopy and pattern recognition technology." Journal of Near Infrared Spectroscopy 29, no. 4 (2021): 207–15. http://dx.doi.org/10.1177/0967033521999745.

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The gender identification of silkworm pupae is a critical step in the sericulture industry's breeding process. In this study, a low cost, short-wavelength (815-1075 nm) near infrared (NIR) spectrometer combined with multivariate spectra evaluation methods was used to establish calibration models for the on-line identification of female and male pupae of eight silkworm varieties. The diffuse reflection short-wavelength spectra were recorded, and then principal component analysis (PCA), linear discriminant analysis (LDA), and partial least squares discriminant analysis (PLSDA) were tested for ca

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Raimondo, Mariangela, Anna Borioni, Francesca Prestinaci, Isabella Sestili, and Maria Cristina Gaudiano. "A NIR, ¹H-NMR, LC-MS and chemometrics pilot study on the origin of carvedilol drug substances: a tool for discovering falsified active pharmaceutical ingredients." Analytical Methods 14, no. 14 (2022): 1396–405. http://dx.doi.org/10.1039/d1ay02035h.

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The study explores the profile of carvedilol active ingredients by NIR, 1H-NMR and LC-MS Q-TOF and data were analysed by PCA, cluster analysis and PLSDA. Two different groups of manufacturers based on the geographical area are classified.

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Fu, Hai-Yan, Shuang-Yan Huan, Lu Xu, et al. "Moving Window Partial Least-Squares Discriminant Analysis for Identification of Different Kinds of Bezoar Samples by near Infrared Spectroscopy and Comparison of Different Pattern Recognition Methods." Journal of Near Infrared Spectroscopy 15, no. 5 (2007): 291–97. http://dx.doi.org/10.1255/jnirs.743.

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Moving window partial least-squares (MWPLS) regression was coupled with near infrared (NIR) spectra as an interval selection method to improve the performance of partial least squares discriminant analysis (PLSDA) models. This method was applied to the identification of artificial bezoar, natural bezoar and artificial bezoar in natural bezoar and compared with some traditional pattern recognition methods, such as principal component analysis (PCA), linear discriminant analysis (LDA) and PLSDA. The introduction of MWPLS enhanced the performance of PLSDA model. The results obtained showed that m

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5

Fu, Haiyan, Yao Fan, Xu Zhang, et al. "Rapid Discrimination for Traditional Complex Herbal Medicines from Different Parts, Collection Time, and Origins Using High-Performance Liquid Chromatography and Near-Infrared Spectral Fingerprints with Aid of Pattern Recognition Methods." Journal of Analytical Methods in Chemistry 2015 (2015): 1–10. http://dx.doi.org/10.1155/2015/727589.

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As an effective method, the fingerprint technique, which emphasized the whole compositions of samples, has already been used in various fields, especially in identifying and assessing the quality of herbal medicines. High-performance liquid chromatography (HPLC) and near-infrared (NIR), with their unique characteristics of reliability, versatility, precision, and simple measurement, played an important role among all the fingerprint techniques. In this paper, a supervised pattern recognition method based on PLSDA algorithm by HPLC and NIR has been established to identify the information ofHibi

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Mudasir Majeed, Mudasir Majeed, Abdullah Ijaz Hussain Abdullah Ijaz Hussain, Shahzad Ali Shahid Chatha Shahzad Ali Shahid Chatha, and Ghulam Mustafa Kamal and Qasim Ali Ghulam Mustafa Kamal and Qasim Ali. "Discrimination of Mungbean Cultivars/Varieties Based on Minor Saccharides Composition by HPLC Coupled with Multivariate Statistical Analysis." Journal of the chemical society of pakistan 42, no. 3 (2020): 418. http://dx.doi.org/10.52568/000643.

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Present study reports the potential use of HPLC coupled with principle component analysis (PCA) and partial least squares discriminant analysis (PLSDA), for differentiation of approved mungbean variety from the promising lines based on minor saccharides profiles. A total of 48 mungbean samples from one approved variety and seven promising lines were analyzed for minor saccharides using HPLC and multivariate statistical analysis. PCA showed a clear separation among the classes. PLSDA was conducted to extract the variables that were responsible for the separation of mungbean approved variety fro

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Mudasir Majeed, Mudasir Majeed, Abdullah Ijaz Hussain Abdullah Ijaz Hussain, Shahzad Ali Shahid Chatha Shahzad Ali Shahid Chatha, and Ghulam Mustafa Kamal and Qasim Ali Ghulam Mustafa Kamal and Qasim Ali. "Discrimination of Mungbean Cultivars/Varieties Based on Minor Saccharides Composition by HPLC Coupled with Multivariate Statistical Analysis." Journal of the chemical society of pakistan 42, no. 3 (2020): 418. http://dx.doi.org/10.52568/000643/jcsp/42.03.2020.

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Present study reports the potential use of HPLC coupled with principle component analysis (PCA) and partial least squares discriminant analysis (PLSDA), for differentiation of approved mungbean variety from the promising lines based on minor saccharides profiles. A total of 48 mungbean samples from one approved variety and seven promising lines were analyzed for minor saccharides using HPLC and multivariate statistical analysis. PCA showed a clear separation among the classes. PLSDA was conducted to extract the variables that were responsible for the separation of mungbean approved variety fro

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8

Fu, Haiyan, Qiong Shi, Liuna Wei, et al. "Rapid Recognition of Geoherbalism and Authenticity of a Chinese Herb by Data Fusion of Near-Infrared Spectroscopy (NIR) and Mid-Infrared (MIR) Spectroscopy Combined with Chemometrics." Journal of Spectroscopy 2019 (April 30, 2019): 1–9. http://dx.doi.org/10.1155/2019/2467185.

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Fourier transform near-infrared (NIR) spectroscopy and mid-infrared (MIR) spectroscopy play important roles in all fingerprint techniques because of their unique characteristics such as reliability, versatility, precision, and ease of measurement. In this paper, a supervised pattern recognition method based on the PLSDA algorithm by NIR and the NIR-MIR fusion spectra has been established to identify geoherbalism of Angelica dahurica from different regions and authenticity of Corydalis yanhusuo W. T. Wang. Comparing principle component analysis (PCA) cannot successfully identify geographical or

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Rui, Wen, Hong Yuan Chen, Yi Fan Feng, Zhong Feng Shi, and Miao Miao Jiang. "Comparision of Bupleurum scorzoneri folium Willd. Grouping from Different Habitats Based on Pattern Recognition with R Software." Advanced Materials Research 393-395 (November 2011): 1139–42. http://dx.doi.org/10.4028/www.scientific.net/amr.393-395.1139.

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Bupleurum scorzoneri folium Willd.(BSFW) is a traditional Chinese medicine which is widely distributed in China. To evaluate the quality of BSFW from different habitats, samples from 5 different areas in China were determined by UPLC/MS. The chemical data were dealed with hierarchical clustering, PCA, SPCA, PLSDA and SPLSDA using R software. The results show that these pattern recognition methods can fully reflect the chemical composition of different areas of BSFW, which make it possible to control the quality.

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10

Holandino, Carla, Michelle Nonato de Oliveira Melo, Adriana Passos Oliveira, et al. "Metabolomic analysis of Viscum album L homeopathic tinctures and antitumor studies in 3D spheroid models." International Journal of High Dilution Research - ISSN 1982-6206 18, no. 02 (2021): 18. http://dx.doi.org/10.51910/ijhdr.v18i02.996.

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Background The antitumoral efficacy of aqueous Viscum album extracts is attributed to the presence of lectins and viscotoxins. However, previous studies demonstrated an antitumoral activity of European V. album ethanolic homeopathic tinctures (VAHT) prepared according to homeopathic methodology. Aims To investigate the seasonal influences (summer and winter) in the metabolomic profile of V. album ssp. homeopathic mother tinctures (VAHT) and to evaluate the antitumoral activity of some VAHT in 3D tumor spheroid models. Methodology The following VAHT were prepared by ethanolic maceration: V. alb

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Rittiron, Ronnarit, Sureeporn Narongwongwattana, Unaruj Boonprakob, and Worapa Seehalak. "Rapid and nondestructive detection of watercore and sugar content in Asian pear by near infrared spectroscopy for commercial trade." Journal of Innovative Optical Health Sciences 07, no. 06 (2014): 1350073. http://dx.doi.org/10.1142/s1793545813500739.

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Watercore and sugar content are internal qualities which are impossible for exterior determination. Therefore the aims of this study were to develop models for nondestructive detection of watercore and predicting sugar content in pear using Near Infrared Spectroscopy (NIR) technique. A total of 93 samples of Asian pear variety "SH-078" were used. For sugar content, spectrum of each fruit was measured in the short wavelength region (700–1100 nm) in the reflection mode and the first derivative of spectra were then correlated with the sugar content in juice determined by digital refractometer. Pr

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Hu, Xiaowen, Lingjie Yang, Zuxin Zhang, and Yanrong Wang. "Differentiation of alfalfa and sweet clover seeds via multispectral imaging." Seed Science and Technology 48, no. 1 (2020): 83–99. http://dx.doi.org/10.15258/sst.2020.48.1.11.

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It is hard to remove sweet clover seeds from alfalfa seed lots by conventional methods, affecting the purity of seed lots and resulting losses in for alfalfa hay production as well as seed yield. However, the discrimination of sweet clover seed contaminates in alfalfa seed lots is difficult without special training. In this study, multispectral imaging with object-wise multivariate image analysis was evaluated for its potential to separate sweet clover and alfalfa seeds. Principal component analysis (PCA), linear discrimination analysis (LDA), partial least squares discriminant analysis (PLSDA

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Hark, Richard R., Chandra S. Throckmorton, Russell S. Harmon, et al. "Multianalyzer Spectroscopic Data Fusion for Soil Characterization." Applied Sciences 10, no. 23 (2020): 8723. http://dx.doi.org/10.3390/app10238723.

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The ability to rapidly conduct in-situ chemical analysis of multiple samples of soil and other geological materials in the field offers many advantages over a traditional approach that involves collecting samples for subsequent examination in the laboratory. This study explores the application of complementary spectroscopic analyzers and a data fusion methodology for the classification/discrimination of >100 soil samples from sites across the United States. Commercially available, handheld analyzers for X-ray fluorescence spectroscopy (XRFS), Raman spectroscopy (RS), and laser-induced break

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14

Goverdhan Reddy Jidiga. "Anomaly Detection using Machine Learning Classifiers KPCA-PRE vs. RBC-ORT with Comparative Analysis on Case Study." International Journal of Scientific Research in Computer Science, Engineering and Information Technology 11, no. 2 (2025): 3854–66. https://doi.org/10.32628/cseit25112868.

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ADS (anomaly detection system) is currently vulnerable for present emerging applications with significant attacks due to the rapid evolution of virus (anomaly) structures and the injection of malicious code into applications. Such attacks can result in substantial mutilation to actual precarious organization applications. Therefore, it is essential to identify the state-of-the-art novelties in applications and prototypical those using cutting-edge classifiers in machine learning. This research study presents KPCA (Kernel PCA) with PRE, a non-linear extension of PCA that is used to categorize d

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15

Ragil, Ragil, Rosiana Pitri, Pingkan Ramdhan Sailendra, Masriani Masriani, and Rudy Heryanto. "Chemical Fingerprint Berbasis Spektroskopi Inframerah (ATR-FTIR) Dipadukan dengan Kemometrik Untuk Kontrol Kualitas Daun Kratom (Mitragyna Speciosa Korth.)." Chimica et Natura Acta 12, no. 1 (2024): 41–48. https://doi.org/10.24198/cna.v12.n1.51276.

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Kratom dijuluki sebagai daun narkotika dari Kalimantan yang memiliki berbagai efek biologi seperti antiinflamasi dan antinoseptif. Secara tradisional daun kratom digunakan untuk menambah stamina, mengobati diare, sakit perut, susah tidur, kolesterol, asam urat, dan diabetes. Permintaan daun kratom di pasaran begitu tinggi sehingga memunculkan masalah berupa pemalsuan daun tersebut dari tanaman yang memiliki kemiripan morfologi.Penelitian ini bertujuan mengembangkan metode analisis untuk mengidentifikasi dan mengautentikasi daun kratom dari daun jambu biji. Data hasil analisis ATR-FTIR dikombin

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16

LIU, C., W. LIU, X. LU, et al. "Non-destructive discrimination of conventional and glyphosate-resistant soybean seeds and their hybrid descendants using multispectral imaging and chemometric methods." Journal of Agricultural Science 154, no. 1 (2014): 1–12. http://dx.doi.org/10.1017/s0021859614001142.

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SUMMARYSoybean is an important oil- and protein-producing crop and over the last few decades soybean genetic transformation has made rapid strides. The probability of occurrence of transgene flow should be assessed, although the discrimination of conventional and transgenic soybean seeds and their hybrid descendants is difficult in fields. The feasibility of non-destructive discrimination of conventional and glyphosate-resistant soybean seeds and their hybrid descendants was examined by a multispectral imaging system combined with chemometric methods. Principal component analysis (PCA), partia

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17

Lu, Yi, Changbao Yang, and Zhiguo Meng. "Lithology Discrimination Using Sentinel-1 Dual-Pol Data and SRTM Data." Remote Sensing 13, no. 7 (2021): 1280. http://dx.doi.org/10.3390/rs13071280.

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Compared to various optical remote sensing data, studies on the performance of dual-pol Synthetic aperture radar (SAR) on lithology discrimination are scarce. This study aimed at using Sentinel-1 data to distinguish dolomite, andesite, limestone, sandstone, and granite rock types. The backscatter coefficients VV and VH, the ratio VV–VH; the decomposition parameters Entropy, Anisotropy, and Alpha were firstly derived and the Kruskal–Wallis rank sum test was then applied to these polarimetric derived matrices to assess the significance of statistical differences among different rocks. Further, t

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18

Zhu, Hongyan, Aoife Gowen, Hailin Feng, Keping Yu, and Jun-Li Xu. "Deep Spectral-Spatial Features of Near Infrared Hyperspectral Images for Pixel-Wise Classification of Food Products." Sensors 20, no. 18 (2020): 5322. http://dx.doi.org/10.3390/s20185322.

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Hyperspectral imaging (HSI) emerges as a non-destructive and rapid analytical tool for assessing food quality, safety, and authenticity. This work aims to investigate the potential of combining the spectral and spatial features of HSI data with the aid of deep learning approach for the pixel-wise classification of food products. We applied two strategies for extracting spatial-spectral features: (1) directly applying three-dimensional convolution neural network (3-D CNN) model; (2) first performing principal component analysis (PCA) and then developing 2-D CNN model from the first few PCs. The

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19

Heryanto, Rudi, Yeni Herdiyeni, and Yuthika Rizqi Noviyanti. "Quality Control of Jati Belanda Leaves (Guazuma ulmifolia) using Image Analysis and Chemometrics." Jurnal Jamu Indonesia 1, no. 1 (2016): 1–9. http://dx.doi.org/10.29244/jji.v1i1.2.

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The quality of medicinal plants, such as Guazuma ulmifolia (jati belanda, JB), affects the quality of the herbal material derived from them, and can be determined using image analysis. The objective of this study is to investigate the possibility of using an image-generated spectrum and chemometrics as a method for quality control of Jati belanda leaves. Three different quality levels of JB leaves were determined, based on their harvesting time, and confirmed by total flavonoid content analysis. The images of JB samples were collected and reconstructed as a reflection spectrum using the Wiener

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Heryanto, Rudi, Yeni Herdiyeni, and Yuthika Rizqi Noviyanti. "Quality Control of Jati Belanda Leaves (Guazuma ulmifolia) using Image Analysis and Chemometrics." Jurnal Jamu Indonesia 1, no. 1 (2016): 1–9. http://dx.doi.org/10.29244/jjidn.v1i1.30587.

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The quality of medicinal plants, such as Guazuma ulmifolia (jati belanda, JB), affects the quality of the herbal material derived from them, and can be determined using image analysis. The objective of this study is to investigate the possibility of using an image-generated spectrum and chemometrics as a method for quality control of Jati belanda leaves. Three different quality levels of JB leaves were determined, based on their harvesting time, and confirmed by total flavonoid content analysis. The images of JB samples were collected and reconstructed as a reflection spectrum using the Wiener

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Abdelmoneim, Taghreed Khaled, Asmaa Ramzy, Mostafa Ahmed Zaki, et al. "A Pilot Metabolomic Study for Diagnosing Aspergillus Infection in Immunocompromised Pediatric Cancer Patients." International Journal of Molecular Sciences 26, no. 13 (2025): 5926. https://doi.org/10.3390/ijms26135926.

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Fungal infection caused by invasive Aspergillus is a life-threatening complication in immunocompromised pediatric cancer patients. However, the early diagnosis of invasive infection remains a clinical challenge due to the lack of specific, non-invasive biomarkers. The current study investigates plasma metabolomic profiling integrated with an AI-derived fungal secondary metabolite database to identify potential biomarkers for rapid, non-invasive detection of Aspergillus infection. Plasma samples from thirteen pediatric oncology patients were analyzed using untargeted metabolomics based on UHPLC

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Popa, Ramona Maria, Florinela Fetea, and Carmen Socaciu. "ATR-FTIR-MIR Spectrometry and Pattern Recognition of Bioactive Volatiles in Oily versus Microencapsulated Food Supplements: Authenticity, Quality, and Stability." Molecules 26, no. 16 (2021): 4837. http://dx.doi.org/10.3390/molecules26164837.

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Fourier transform infrared spectroscopy on the middle infrared region (ATR-FTIR-MIR) proved to be a convenient and reliable technique to evaluate foods’ quality and authenticity. Plants’ essential oils are bioactive mixtures used as such or in different oily or microencapsulated formulations, beneficial to human health. Six essential oils (thyme, oregano, juniperus, tea tree, clove, and cinnamon) were introduced in three oily formulations (Biomicin, Biomicin Forte, and Biomicin urinary) and these formulations were microencapsulated on fructose and maltodextrin matrices. To study their stabilit

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Socaciu, Carmen, Florinela Fetea, Floricuta Ranga, et al. "Attenuated Total Reflectance-Fourier Transform Infrared Spectroscopy (ATR-FTIR) Coupled with Chemometrics, to Control the Botanical Authenticity and Quality of Cold-Pressed Functional Oils Commercialized in Romania." Applied Sciences 10, no. 23 (2020): 8695. http://dx.doi.org/10.3390/app10238695.

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Attenuated total reflectance-Fourier transform infrared ppectroscopy (ATR-FTIR) proved to be a reliable, rapid, and easy-to-use technique to evaluate vegetable oils quality and authenticity. The spectral range of the middle infrared region (MIR) of FTIR spectra, from 4000 to 600 cm−1, has been commonly used to fingerprint specific functional groups of lipids and their modified forms induced by oxidation of thermal treatment. The applicability of FTIR-MIR spectroscopy in assessing oil fingerprinting and quality parameters is crucially dependent on the chemometric methods, including calibrations

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de Almeida, Miguel Peixoto, Carla Rodrigues, Ângela Novais, et al. "Silver Nanostar-Based SERS for the Discrimination of Clinically Relevant Acinetobacter baumannii and Klebsiella pneumoniae Species and Clones." Biosensors 13, no. 2 (2023): 149. http://dx.doi.org/10.3390/bios13020149.

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The development of rapid, reliable, and low-cost methods that enable discrimination among clinically relevant bacteria is crucial, with emphasis on those listed as WHO Global Priority 1 Critical Pathogens, such as carbapenem-resistant Acinetobacter baumannii and carbapenem-resistant or ESBL-producing Klebsiella pneumoniae. To address this problem, we developed and validated a protocol of surface-enhanced Raman spectroscopy (SERS) with silver nanostars for the discrimination of A. baumannii and K. pneumoniae species, and their globally disseminated and clinically relevant antibiotic resistant c

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25

Uddin, Jalal, Samra Yasmin, Ghulam Mustafa Kamal, Mufarreh Asmari, Muhammad Saqib, and Heyu Chen. "Changes in Metabolite Profiles of Chinese Soy Sauce at Different Time Durations of Fermentation Studied by 1H-NMR-Based Metabolomics." Metabolites 14, no. 5 (2024): 285. http://dx.doi.org/10.3390/metabo14050285.

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Fermentation parameters, especially the duration, are important in imparting a peculiar taste and flavor to soy sauce. The main purpose of this research was to monitor metabolic changes occurring during the various time intervals of the fermentation process. NMR-based metabolomics was used to monitor the compositional changes in soy sauce during fermentation. The 1H-NMR spectra of the soy sauce samples taken from the fermentation tanks at 0 to 8 months were analyzed using 1H-NMR spectroscopy, and the obtained spectra were analyzed by multivariate statistical analysis. The Principal Component A

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Pranita Jaiswal, Shyam N. Jha, Shweta Lawania, and Neha Singh. "Rapid Detection of Live and Dead Escherichia coli in a Suspension Using Spectroscopy and Chemometrics." Journal of Agricultural Engineering (India) 56, no. 3 (2019): 212–22. http://dx.doi.org/10.52151/jae2019563.1690.

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Viability assessment of bacteria is critical in monitoring of food or environmental samples. Existing methods are time-consuming, labour-intensive or require trained manpower and costly chemicals. Potential of commonly used UV-visual spectrometer was explored for rapid viability detection of Escherichia coli (ATCC 8739). Spectra of samples (live and dead cells) mixed in different proportion revealed clear differences. Live bacterial suspension showed absorption peak at 260 nm with decreasing amplitude as the proportion of live bacteria was reduced in the suspension and vice-versa. Principal co

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Infantino, Alessandro, Cosimo Taiti, Alessandro Grottoli, Stefano Mancuso, Corrado Costa, and Stefania Garzoli. "Examination of Volatile Signatures of Fusarium Bulb Rot in Garlic Using Proton-Transfer-Reaction Time-of-Flight Mass Spectrometry and Solid-Phase Microextraction Gas Chromatography/Mass Spectrometry." Separations 10, no. 11 (2023): 556. http://dx.doi.org/10.3390/separations10110556.

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Fusarium bulb rot, caused by Fusarium proliferatum, is a worldwide disease of garlic, both in the open field and during storage. Early diagnosis of the disease during storage is difficult due to the morphology of the bulbs and cloves. Volatile organic compounds (VOCs) are secondary metabolites produced by several microorganisms, including phytopathogenic fungi and bacteria. In recent years, the development of several techniques for the detection and characterization of VOCs has prompted their use, among others, as a diagnostic tool for the early and non-destructive analysis of many diseases of

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Surmacki, Jakub, Beata Brozek-Pluska, Radzislaw Kordek, and Halina Abramczyk. "The lipid-reactive oxygen species phenotype of breast cancer. Raman spectroscopy and mapping, PCA and PLSDA for invasive ductal carcinoma and invasive lobular carcinoma. Molecular tumorigenic mechanisms beyond Warburg effect." Analyst 140, no. 7 (2015): 2121–33. http://dx.doi.org/10.1039/c4an01876a.

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Ghebremedhin, Meron, Rae Heitkamp, Shubha Yesupriya, Bradford Clay, and Nicole J. Crane. "Accurate and Rapid Differentiation of Acinetobacter baumannii Strains by Raman Spectroscopy: a Comparative Study." Journal of Clinical Microbiology 55, no. 8 (2017): 2480–90. http://dx.doi.org/10.1128/jcm.01744-16.

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ABSTRACT In recent years, matrix-assisted laser desorption ionization–time of flight mass spectrometry (MALDI-TOF MS) has become the standard for routine bacterial species identification due to its rapidity and low costs for consumables compared to those of traditional DNA-based methods. However, it has been observed that strains of some bacterial species, such as Acinetobacter baumannii strains, cannot be reliably identified using mass spectrometry (MS). Raman spectroscopy is a rapid technique, as fast as MALDI-TOF, and has been shown to accurately identify bacterial strains and species. In t

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Liu, Yayue, Li Wang, Yunkai Feng, et al. "Untargeted Metabolomics Approach for the Discovery of Salinity-Related Alkaloids in a Stony Coral-Derived Fungus Aspergillus terreus." International Journal of Molecular Sciences 25, no. 19 (2024): 10544. http://dx.doi.org/10.3390/ijms251910544.

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As a part of the important species that form coral reef ecosystems, stony corals have become a potential source of pharmacologically active lead compounds for an increasing number of compounds with novel chemical structures and strong biological activity. In this study, the secondary metabolites and biological activities are reported for Aspergillus terreus C21-1, an epiphytic fungus acquired from Porites pukoensis collected from Xuwen Coral Reef Nature Reserve, China. This strain was cultured in potato dextrose broth (PDB) media and rice media with different salinities based on the OSMAC stra

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Le, Van-Tuyen, Samuel Bertrand, Thibaut Robiou du Pont, et al. "Untargeted Metabolomics Approach for the Discovery of Environment-Related Pyran-2-Ones Chemodiversity in a Marine-Sourced Penicillium restrictum." Marine Drugs 19, no. 7 (2021): 378. http://dx.doi.org/10.3390/md19070378.

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Very little is known about chemical interactions between fungi and their mollusc host within marine environments. Here, we investigated the metabolome of a Penicillium restrictum MMS417 strain isolated from the blue mussel Mytilus edulis collected on the Loire estuary, France. Following the OSMAC approach with the use of 14 culture media, the effect of salinity and of a mussel-derived medium on the metabolic expression were analysed using HPLC-UV/DAD-HRMS/MS. An untargeted metabolomics study was performed using principal component analysis (PCA), orthogonal projection to latent structure discr

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Owusu-Sarfo, K., V. Asiago, N. Gowda, et al. "1H NMR–based metabolic profiling of serum for the detection of pancreatic cancer." Journal of Clinical Oncology 29, no. 4_suppl (2011): 193. http://dx.doi.org/10.1200/jco.2011.29.4_suppl.193.

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193 Background: Pancreatic cancer (PC) is one of the leading causes of cancer deaths with a 5-yr mortality rate of 95%, and the lack of a suitable early detection method contributes to its poor prognosis. Metabolomics, the analysis of the metabolic profiles in biological samples such as serum and urine is emerging as an important tool to complement other “omic” techniques. In an effort to identify potential biomarkers for PC, we analyzed serum from PC patients (pts) focusing on altered metabolic profiles using 1H nuclear magnetic resonance (NMR). Methods: The metabolite profiles from serum sam

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Beton-Mysur, Karolina, and Beata Brozek-Pluska. "Raman Spectroscopy and Imaging Studies of Human Digestive Tract Cells and Tissues—Impact of Vitamin C and E Supplementation." Molecules 28, no. 1 (2022): 137. http://dx.doi.org/10.3390/molecules28010137.

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Cancers of digestive tract such as colorectal cancer (CRC) and gastric cancer (GC) are the most commonly detected types of cancer worldwide and their origin can be associated with oxidative stress conditions. Commonly known and followed antioxidants, such as vitamin C and E, are widely considered as potential anti-cancer agents. Raman spectra have great potential in the biochemical characterization of matter based on the fact that each molecule has its own unique vibrational properties. Raman spectroscopy allows to precisely characterize components (proteins, lipids, nucleic acids). The paper

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Tafintseva, Valeria, Ervin Nippolainen, Vesa Virtanen, et al. "Machine Learning Approaches for the Fusion of Near-Infrared, Mid-Infrared, and Raman Data to Identify Cartilage Degradation in Human Osteochondral Plugs." Applied Spectroscopy, November 8, 2024. http://dx.doi.org/10.1177/00037028241285583.

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Vibrational spectroscopy methods such as mid-infrared (MIR), near-infrared (NIR), and Raman spectroscopies have been shown to have great potential for in vivo biomedical applications, such as arthroscopic evaluation of joint injuries and degeneration. Considering that these techniques provide complementary chemical information, in this study, we hypothesized that combining the MIR, NIR, and Raman data from human osteochondral samples can improve the detection of cartilage degradation. This study evaluated 272 osteochondral samples from 18 human knee joins, comprising both healthy and damaged t

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Wang, Fang, Bin Jia, Xiangwen Song, et al. "Rapid Identification of Peucedanum praeruptorum Dunn and Its Adulterants by Hand-Held Near-Infrared Spectroscopy." Journal of AOAC INTERNATIONAL, December 25, 2021. http://dx.doi.org/10.1093/jaoacint/qsab160.

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Abstract Background Peucedanum praeruptorum Dunn (PPD) is a traditional Chinese medical herb of high medical and economic value. However, PPD is often adulterated by inexpensive plants. Objective In order to establish an integrated and straightforward methodology to identify adulterated PPD products, hand-held near-infrared spectroscopy (NIRS) combined with chemical pattern recognition techniques was employed. Method The standard normal variate (SNV) was used to preprocess the original near-infrared spectra. Principal component analysis (PCA), linear discriminant analysis (LDA), and partial le

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OZBEKOVA, ZHYLDYZAI, and ASYLBEK KULMYRZAEV. "Fluorescence spectroscopy for accurate and rapid prediction of meat composition." Indian Journal of Animal Sciences 89, no. 7 (2019). http://dx.doi.org/10.56093/ijans.v89i7.92052.

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The potential of fluorescence spectroscopy was assessed to study cow, goat, sheep and yak meat. Meat samples were taken from muscles, viz. Gluteus medius (GM), Longissimus dorsi (LD) and Semitendinosus (ST). The moisture, fat and protein content of meat samples were measured. The emission fluorescence spectra of tryptophan (305â€“500 nm), riboflavin (410â€“700 nm) and vitamin A (340â€“540) were recorded directly on meat samples at 290, 382 and 322 nm, respectively. Principal component analysis (PCA), partial least squares regression (PLSR) and partial least squares discriminant analysis (PLSDA

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Wang, Fang, Bin Jia, Jun Dai, et al. "Qualitative classification of Dendrobium huoshanense (Feng dou) using fast non-destructive hand-held near infrared spectroscopy." Journal of Near Infrared Spectroscopy, April 25, 2022, 096703352210783. http://dx.doi.org/10.1177/09670335221078354.

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Because of the similar appearance and properties of different quality grades of the product, super Dendrobium huoshanense could be easily adulterated with first-grade D. huoshanense and second-grade D. huoshanense products, thereby affecting its clinical application and causing market distortion. In this study, a combination of hand-held near infrared spectroscopy and chemometrics was used to classify different grades of D. huoshanense. The standard normal variate was employed to preprocess the original near infrared spectra, following which linear analysis models (principal component analysis

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Ruiz-Perez, Daniel, Haibin Guan, Purnima Madhivanan, Kalai Mathee, and Giri Narasimhan. "So you think you can PLS-DA?" BMC Bioinformatics 21, S1 (2020). http://dx.doi.org/10.1186/s12859-019-3310-7.

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Abstract Background Partial Least-Squares Discriminant Analysis (PLS-DA) is a popular machine learning tool that is gaining increasing attention as a useful feature selector and classifier. In an effort to understand its strengths and weaknesses, we performed a series of experiments with synthetic data and compared its performance to its close relative from which it was initially invented, namely Principal Component Analysis (PCA). Results We demonstrate that even though PCA ignores the information regarding the class labels of the samples, this unsupervised tool can be remarkably effective as

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Olivares, Barlin Orlando, and Rafael Hernández. "APLICACIÓN DE TÉCNICAS MULTIVARIANTES EN LA APTITUD DE LAS TIERRAS AGRÍCOLAS EN CARABOBO, VENEZUELA." Tropical and Subtropical Agroecosystems 23, no. 2 (2020). http://dx.doi.org/10.56369/tsaes.3233.

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<p><strong>Background.</strong> The selection of the best agroclimatic zones is of significant importance for the entity's agricultural, rural and forestry development, mainly because the inhabitants and local actors of the Carabobo state can already count on a study that indicates the places to produce their food. , use them to the maximum and in the best way. <strong>Objective.</strong> Analyze and interpret the suitability of agricultural land in Carabobo through multivariate techniques. <strong>Methodology.</strong> The surface data (Km<sup>2

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Siregar, Yusraini Dian Inayati, Rudy Heryanto, Nur Lela, and Tri Heny Lestari. "Karakterisasi Karbon Aktif Asal Tumbuhan dan Tulang Hewan Menggunakan FTIR dan Analisis Kemometrika." Jurnal Kimia VALENSI, November 30, 2015, 103–16. http://dx.doi.org/10.15408/jkv.v0i0.3146.

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Activated carbon is widely used as an adsorbent in gas purification, refining pulp, and also for the purification of food products, among others, oil purification, refining cane sugar, beet sugar, corn sugar, eliminate the taste and odor of drinking water. Carbon active can be derived from plant and animal bone. This study aims to analyze the differences in spectral profile of activated carbon from plants and animal bones by using FTIR. The data combined with the results of FTIR analysis chemometrics to classify and categorize the data, so it is clear where the activated carbon from plants and

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Benešová, Lucia, Silvia Jakabová, Ladislav Ondruš, and Jozef Golian. "Application of FT-NIR spectroscopy as a rapid tool for analysis of the fish fillet chemical composition." Czech Journal of Food Sciences, October 11, 2022. http://dx.doi.org/10.17221/30/2022-cjfs.

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The basic chemical composition of the meat of fifteen freshwater and saltwater fish species was studied. Fourier transform-near-infrared (FT-NIR) spectroscopy was applied for determination of the content of fat, protein and dry matter in the fish meat samples. The fish species analysed differed significantly in dry matter, fat, and protein content (P &lt; 0.05). The highest fat percentage was determined in the samples of Cyprinus carpio (17.14 ± 0.53%) and the lowest value was found in the samples of Lophius piscatorius (0.06 ± 0.003%). Thunnus albacares samples had the highest content of

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Chu, Xuan, Kun Zhang, Hongyu Wei, et al. "A Vis/NIR spectra-based approach for identifying bananas infected with Colletotrichum musae." Frontiers in Plant Science 14 (June 2, 2023). http://dx.doi.org/10.3389/fpls.2023.1180203.

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IntroductionAnthracnose of banana caused by Colletotrichum species is one of the most serious post-harvest diseases, which can cause significant yield losses. Clarifying the infection mechanism of the fungi using non-destructive methods is crucial for timely discriminating infected bananas and taking preventive and control measures.MethodsThis study presented an approach for tracking growth and identifying different infection stages of the C. musae in bananas using Vis/NIR spectroscopy. A total of 330 banana reflectance spectra were collected over ten consecutive days after inoculation, with a

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"Rapid Detection of Live and Dead Escherichia coli in a Suspension Using Spectroscopy and Chemometrics." Journal of Agricultural Engineering (India) 56, no. 3 (2019). http://dx.doi.org/10.52151/jae2018551.1690.

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Viability assessment of bacteria is critical in monitoring of food or environmental samples. Existing methods are time-consuming, labour-intensive or require trained manpower and costly chemicals. Potential of commonly used UV-visual spectrometer was explored for rapid viability detection of Escherichia coli (ATCC 8739). Spectra of samples (live and dead cells) mixed in different proportion revealed clear differences. Live bacterial suspension showed absorption peak at 260 nm with decreasing amplitude as the proportion of live bacteria was reduced in the suspension and vice-versa. Principal co

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Vince, Matthew J. K., Kristin A. Hughes, Anastasiya Buzuk, Deborah L. Perlstein, Lauren A. Viarengo‐Baker, and Adrian Whitty. "Getting Started with Machine Learning for Experimental Biochemists and Other Molecular Scientists." Current Protocols 5, no. 4 (2025). https://doi.org/10.1002/cpz1.70085.

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AbstractMachine learning (ML) is rapidly gaining traction in many areas of experimental molecular science for elucidating relationships and patterns in large or complex data sets. Historically, ML was largely the preserve of those with specialized training in fields such as statistics or cheminformatics. Increasingly, however, ML methodologies are becoming part of the standard toolkit for experimental scientists across a range of disciplines. For scientists without a significant background in computer science or statistics, lowering the barrier of entry to these ML techniques is important to b

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Fazal, Mabood, Hussain Javid, Nabhani MOO Al, et al. "Detection and Quantification of Formalin Adulteration in Cow Milk Using Near Infrared Spectroscopy Combined with Multivariate Analysis." December 23, 2016. https://doi.org/10.4172/2329-888X.1000167.

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In order to increase the shelf life for long distance transportation of milk, formalin is added as an adulterant to milk. That is highly toxic causes liver and kidney damages. A new Near Infrared spectroscopy (NIR) combined with multivariate analysis was developed to detect as well as to quantify the level of formalin adulteration in cow milk. In this study four different types of cow milk samples were collected from Nizwa regions of Sultanate of Oman and were investigated. Those cow milk samples were then adulterated with formalin at eight different percentage levels: 0%, 1%, 3%, 5%, 7%, 9%,

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Do-Hyung, Kim, and Kim Ahran. "Supplementary Materials." December 24, 2019. https://doi.org/10.5281/zenodo.3693235.

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Supplementary Methods and Results; Table S1: Viral load and spleen index (SI) of rock bream sample used in this study; Table S2: Description and differential gene expression compared to group 0C of unigenes in interesting pathways obtained from KEGG and GO enrichment analyses; Table S3: Over-represented KEGG pathways (p-value < 0.05) of 33 metabolites performed by IMPaLA; Table S4: KEGG pathways integrated of transcriptome (p-value < 0.05) and metabolite (p < 0.05) data through Wilcoxon pathway enrichment analysis (joint p-value < 0.05) in IMPaLA; Table S5: Gene enrichment analysis

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De Angelis, M., G. Togni, A. Praderio, et al. "Serum proteomic profiling reveals potential inflammatory biomarkers in long-COVID patients: a comparative analysis with healthy controls." European Heart Journal 45, Supplement_1 (2024). http://dx.doi.org/10.1093/eurheartj/ehae666.3051.

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Abstract Background Long-COVID (also known as post-acute sequelae of SARS-CoV-2 infection, PASC), is defined as the persistence, or the new onset, of symptoms after recovery from the acute phase of COVID-19. It consists of a multiorgan syndrome expressing itself with a wide variety of cardiovascular and non-cardiovascular symptoms such us chest pain, fatigue, shortness of breath, autonomic dysfunction, cognitive impairment and sleep disorders even in the absence of a clear evidence of organ dysfunction. Some previous studies have suggested the potential role of an abnormal inflammatory respons

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