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Tomasz Czaja, Sylwester Mazurek, Roman Szostak
Diffuse reflectance Fourier transform infrared spectroscopy (DRIFTS) is a fast, reliable and cost effective analytical method, requiring minimal or no sample preparation. It is commonly used in the course of qualitative and quantitative analysis of pharmaceutical ingredients and food. We demonstrate that simpler and cheaper specular reflectance (SR) accessory working in a DRIFTS like mode (SR-DL) can be an alternative for DIRFTS attachment. An application of a modified SR accessory for quantitative analysis of solids samples is presented...
December 1, 2016: Talanta
L M M Lê, A Tfayli, J Zhou, P Prognon, A Baillet-Guffroy, E Caudron
Raman spectroscopy is a rapid, non-destructive and non-invasive method that is a promising tool for real-time analytical control of drug concentrations. This study evaluated a handheld Raman device to discriminate and quantify two isomeric drugs used to treat cancer. Doxorubicin (DOXO) and epirubicin (EPIR) samples were analyzed at therapeutic concentrations from 0.1 to 2mg/mL (n=90) and 0.08-2mg/mL (n=90) by non-invasive measurements using a portable Raman spectrometer. The discrimination of these two molecules was demonstrated for all concentrations (n=180) by qualitative analysis using partial least square discriminant analysis (PLS-DA) with 100% classification accuracy, sensitivity and specificity and 0% error rate...
December 1, 2016: Talanta
Jiangshan Lian, Xiaofen Li, Yinyin Wang, Jianle Yang, Wei Liu, Jing Ma, Deying Chen, Lanjuan Li, Jianrong Huang
OBJECTIVE: The present study aims to compare serum metabolite alterations between acute-on-chronic liver failure (ACLF) and chronic liver failure (CLF), and find the specific biomarkers associated with the diseases. METHODS: Serum samples were collected from patients with ACLF (n=76) and CLF (n=56) as well as healthy individuals (n=20) and assayed by ultra-performance liquid chromatography mass spectrometry (UPLC-MS). The acquired data was analyzed using principal components analysis (PCA) and partial least squares discriminate analysis (PLS-DA)...
October 18, 2016: Biomedicine & Pharmacotherapy, Biomédecine & Pharmacothérapie
Maggy T Sikulu-Lord, Masabho P Milali, Michael Henry, Robert A Wirtz, Leon E Hugo, Floyd E Dowell, Gregor J Devine
Estimating the age distribution of mosquito populations is crucial for assessing their capacity to transmit disease and for evaluating the efficacy of available vector control programs. This study reports on the capacity of the near-infrared spectroscopy (NIRS) technique to rapidly predict the ages of the principal dengue and Zika vector, Aedes aegypti. The age of wild-type males and females, and males and females infected with wMel and wMelPop strains of Wolbachia pipientis were characterized using this method...
October 2016: PLoS Neglected Tropical Diseases
Yan G Fulcher, Martial Fotso, Chee-Hoon Chang, Hans Rindt, Carol R Reinero, Steven R Van Doren
Asthma is prevalent in children and cats, and needs means of noninvasive diagnosis. We sought to distinguish noninvasively the differences in 53 cats before and soon after induction of allergic asthma, using NMR spectra of exhaled breath condensate (EBC). Statistical pattern recognition was improved considerably by preprocessing the spectra with probabilistic quotient normalization and glog transformation. Classification of the 106 preprocessed spectra by principal component analysis and partial least squares with discriminant analysis (PLS-DA) appears to be impaired by variances unrelated to eosinophilic asthma...
2016: PloS One
Walid Briki
Motivation toward physical exercise (MPE) and trait self-control (TSC) were identified as key predictors of subjective wellbeing (SWB). However, there has not been any research designed to examine the mediating role of TSC in the relationship between MPE and SWB. The present study utilizes self-determination theory, control-process theory of self-regulation, and theory of multiple pathways of TSC in order to examine whether TSC mediates the relationships of autonomous MPE (A-MPE), controlled MPE (C-MPE), and impersonal MPE (NO-MPE) with SWB using structural equation modeling (XLSTAT PLS)...
2016: Frontiers in Psychology
Yugao Guo, He Zhao, Yelin Han, Xia Liu, Shan Guan, Qingyin Zhang, Xihui Bian
A simultaneous spectrophotometric determination method for trace heavy metal ions based on solid-phase extraction coupled with partial least squares approaches was developed. In the proposed method, trace metal ions in aqueous samples were adsorbed by cation exchange fibers and desorbed by acidic solution from the fibers. After the ion preconcentration process, the enriched solution was detected by ultraviolet and visible spectrophotometer (UV-Vis). Then, the concentration of heavy metal ions were quantified by analyzing ultraviolet and visible spectrum with the help of partial least squares (PLS) approaches...
October 6, 2016: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
Larissa Di Marzo, David M Barbano
Our objective was to determine the effect of mid-infrared (MIR) homogenizer efficiency on accuracy and repeatability of Fourier transform MIR predicted fat, true protein, and anhydrous lactose determination given by traditional filter and partial least squares (PLS) prediction models. Five homogenizers with different homogenization performance based on laser light-scattering particle size analysis were used. Repeatability and accuracy were determined by conducting 17 sequential readings on milk homogenized externally to the instrument (i...
October 13, 2016: Journal of Dairy Science
Xiaojuan Zhang, Dabing Ren, Zhibiao Yi, Lunzhao Yi, Zhongquan Xin
GC-MS fingerprints of Radix Polygalae (RP) were measured for deliberately collected samples. A total of 88 volatile components were identified and quantified by subwindow factor analysis, heuristic evolving latent projection, and retention index. Next, an efficient discrimination model based on partial least-squares (PLS) discriminant analysis (DA) was developed to distinguish the superior RP samples from the inferior ones, and the reliability and predictive ability of the model was evaluated by cross-validation and permutation tests...
October 13, 2016: Journal of AOAC International
Kamini Dangat, Deepti Upadhyay, Anitha Kilari, Uma Sharma, Nisha Kemse, Savita Mehendale, Sanjay Lalwani, Girija Wagh, Sadhana Joshi, Naranamangalam R Jagannathan
OBJECTIVE: To investigate the metabolic profile of milk on day 3 and at the 6th month of lactation in mothers with preeclampsia (PE) and normotensive mothers. STUDY DESIGN: Women with PE (n=29) and control women (n=31) were recruited for this study. Milk was collected on day 3 and at the 6th month of lactation. Proton NMR spectroscopy was used to identify 25 milk metabolites (alpha-lactose, beta-lactose, oligosaccharides, myo-inositol, alanine, glutamate, glutamine, glycine, histidine, isoleucine, leucine, lysine, phenylalanine, tyrosine, valine, acetone, citrate, creatine, phosphocreatine, acetate, choline, lactate, lipid, phosphocholine and glycerophosphocholine)...
October 12, 2016: Clinica Chimica Acta; International Journal of Clinical Chemistry
Jianbo Tong, Lingxiao Li, Min Bai, Kangnan Li
In the study of peptide quantitative structure activity relationship (QSAR), a new descriptor of amino acids (SVGER) was calculated. It was applied in two peptides which are angiotensin converting enzyme inhibitors and bitter tasting threshold of di-peptide. QSAR models were built by stepwise multiple regression-multiple linear regression (SMR-MLR) and stepwise multiple regression-partial least square regression (SMR-PLS). In the SMR-MLR models for angiotensin converting enzyme inhibitors, the squared cross-validation correlation coefficient (QLOO(2) ) was 0...
October 14, 2016: Molecular Informatics
Wenwen Kong, Fei Liu, Chu Zhang, Jianfeng Zhang, Hailin Feng
The feasibility of hyperspectral imaging with 400-1000 nm was investigated to detect malondialdehyde (MDA) content in oilseed rape leaves under herbicide stress. After comparing the performance of different preprocessing methods, linear and nonlinear calibration models, the optimal prediction performance was achieved by extreme learning machine (ELM) model with only 23 wavelengths selected by competitive adaptive reweighted sampling (CARS), and the result was RP = 0.929 and RMSEP = 2.951. Furthermore, MDA distribution map was successfully achieved by partial least squares (PLS) model with CARS...
October 14, 2016: Scientific Reports
Katherine Spradley, Kyra E Stull, Joseph T Hefner
Research by economists suggests that recent Mexican migrants are better educated and have higher socioeconomic status (SES) than previous migrants. Because factors associated with higher SES and improved education can lead to positive secular changes in overall body form, secular changes in the craniofacial complex were analyzed within a recent migrant group from Mexico. The Mexican group represents individuals in the act of migration, not yet influenced by the American environment, and thus can serve as a starting point for future studies of secular change in this population group...
January 2016: Human Biology
Magdalena Śliwińska, Celia Garcia-Hernandez, Mikołaj Kościński, Tomasz Dymerski, Waldemar Wardencki, Jacek Namieśnik, Małgorzata Śliwińska-Bartkowiak, Stefan Jurga, Cristina Garcia-Cabezon, Maria Luz Rodriguez-Mendez
The capability of a phthalocyanine-based voltammetric electronic tongue to analyze strong alcoholic beverages has been evaluated and compared with the performance of spectroscopic techniques coupled to chemometrics. Nalewka Polish liqueurs prepared from five apple varieties have been used as a model of strong liqueurs. Principal Component Analysis has demonstrated that the best discrimination between liqueurs prepared from different apple varieties is achieved using the e-tongue and UV-Vis spectroscopy. Raman spectra coupled to chemometrics have not been efficient in discriminating liqueurs...
October 9, 2016: Sensors
Sara Moukarzel, Roger A Dyer, Bernd O Keller, Rajavel Elango, Sheila M Innis
BACKGROUND: Human milk contains unique glycerophospholipids, including ethanolamine-containing plasmalogens (Pls-PEs) in the milk fat globule membrane, which have been implicated in infant brain development. Brain Pls-PEs accumulate postnatally and are enriched in long-chain polyunsaturated fatty acids (LC-PUFAs), particularly docosahexaenoic acid (DHA). Fatty acid (FA) composition of Pls-PEs in milk is poorly understood because of the analytical challenges in separating Pls-PEs from other phospholipids in the predominating presence of triacylglycerols...
October 12, 2016: Journal of Nutrition
Piyaphong Panpisut, Saad Liaqat, Eleni Zacharaki, Wendy Xia, Haralampos Petridis, Anne Margaret Young
PURPOSE: This study developed light cured dental composites with added monocalcium phosphate monohydrate (MCPM), tristrontium phosphate (TSrP) and antimicrobial polylysine (PLS). The aim was to produce composites that have enhanced water sorption induced expansion, can promote apatite precipitation and release polylysine. MATERIALS AND METHODS: Experimental composite formulations consisted of light activated dimethacrylate monomers combined with 80 wt% powder. The powder phase contained a dental glass with and without PLS (2...
2016: PloS One
Dri Waskitho, Endang Lukitaningsih, Sudjadi, Abdul Rohman
Analysis of lard extracted from lipstick formulation containing castor oil has been performed using FTIR spectroscopic method combined with multivariate calibration. Three different extraction methods were compared, namely saponification method followed by liquid/liquid extraction with hexane/dichlorometane/ethanol/water, saponification method followed by liquid/liquid extraction with dichloromethane/ethanol/water, and Bligh & Dyer method using chloroform/methanol/water as extracting solvent. Qualitative and quantitative analysis of lard were performed using principle component (PCA) and partial least square (PLS) analysis, respectively...
2016: Journal of Oleo Science
Marine Desarmenien, Anne Laure Blanchard-Courtois, Bara Ricou
Advances in intensive care medicine have created a new disease called the chronic critical illness. While a significant proportion of severely ill patients who twenty years ago would have died survive the acute phase, they remain heavily dependent on intensive care for a prolonged period of time. These patients, who can be called "Patient Long Séjour" in French (PLS) or Prolonged Length of Stay patients in English, develop specific health issues that are still poorly recognised. They require special care, which differs from treatments that are given during the acute phase of their illness...
2016: Swiss Medical Weekly
Shuifang Li, Xin Zhang, Yang Shan, Donglin Su, Qiang Ma, Ruizhi Wen, Jiaojuan Li
Near-infrared spectroscopy (NIR) was used for qualitative and quantitative detection of honey adulterated with high-fructose corn syrup (HFCS) or maltose syrup (MS). Competitive adaptive reweighted sampling (CARS) was employed to select key variables. Partial least squares linear discriminant analysis (PLS-LDA) was adopted to classify the adulterated honey samples. The CARS-PLS-LDA models showed an accuracy of 86.3% (honey vs. adulterated honey with HFCS) and 96.1% (honey vs. adulterated honey with MS), respectively...
March 1, 2017: Food Chemistry
Pei Li, Su-Ling Zeng, Li Duan, Xiao-Dong Ma, Li-Li Dou, Lan-Jin Wang, Ping Li, Zhi-Ming Bi, E-Hu Liu
To get a better understanding of the bioactive constituents in Aurantii Fructus Immaturus (AFI) and Aurantii Fructus (AF), in the present study, a comprehensive strategy integrating multiple chromatographic analysis and chemometrics methods was firstly proposed. Based on segmental monitoring, a high-performance liquid chromatography (HPLC)-variable wavelength detection method was established for simultaneous quantification of ten major flavonoids, and the quantitative data were further analyzed by hierarchical cluster analysis (HCA) and principal component analysis (PCA)...
October 21, 2016: Journal of Chromatography. A
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