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https://www.readbyqxmd.com/read/28645015/mid-infrared-and-near-infrared-spectroscopy-for-rapid-detection-of-gardeniae-fructus-by-a-liquid-liquid-extraction-process
#1
Lingyan Tao, Zhonglin Lin, Jiashan Chen, Yongjiang Wu, Xuesong Liu
Gardeniae Fructus is widely used in the pharmaceutical industry, and many studies have confirmed its medical and economic value. In this study, samples collected from different liquid-liquid extraction batches of Gardeniae Fructus were detected by mid-infrared (MIR) and near-infrared (NIR) spectroscopy. Seven analytes, neochlorogenic acid (5-CQA), cryptochlorogenic acid (4-CQA), chlorogenic acid (3-CQA), geniposidic acid (GEA), deacetyl-asperulosidic acid methyl ester (DAAME), genipin-gentiobioside (GGB), and gardenoside (GA), were chosen as quality property indexes of Gardeniae Fructus...
June 16, 2017: Journal of Pharmaceutical and Biomedical Analysis
https://www.readbyqxmd.com/read/28644842/investigation-of-discriminant-metabolites-in-tamoxifen-resistant-and-choline-kinase-alpha-downregulated-breast-cancer-cells-using-1h-nuclear-magnetic-resonance-spectroscopy
#2
Hoe Suk Kim, Lianji Tian, Hyeonjin Kim, Woo Kyung Moon
Metabolites linked to changes in choline kinase-α (CK-α) expression and drug resistance, which contribute to survival and autophagy mechanisms, are attractive targets for breast cancer therapies. We previously reported that autophagy played a causative role in driving tamoxifen (TAM) resistance of breast cancer cells (BCCs) and was also promoted by CK-α knockdown, resulting in the survival of TAM-resistant BCCs. There is no comparative study yet about the metabolites resulting from BCCs with TAM-resistance and CK-α knockdown...
2017: PloS One
https://www.readbyqxmd.com/read/28641198/combined-computational-experimental-approach-to-predict-blood-brain-barrier-bbb-permeation-based-on-green-salting-out-thin-layer-chromatography-supported-by-simple-molecular-descriptors
#3
Krzesimir Ciura, Mariusz Belka, Piotr Kawczak, Tomasz Bączek, Michał J Markuszewski, Joanna Nowakowska
The objective of this paper is to build QSRR/QSAR model for predicting the blood-brain barrier (BBB) permeability. The obtained models are based on salting-out thin layer chromatography (SOTLC) constants and calculated molecular descriptors. Among chromatographic methods SOTLC was chosen, since the mobile phases are free of organic solvent. As consequences, there are less toxic, and have lower environmental impact compared to classical reserved phases liquid chromatography (RPLC). During the study three stationary phase silica gel, cellulose plates and neutral aluminum oxide were examined...
June 3, 2017: Journal of Pharmaceutical and Biomedical Analysis
https://www.readbyqxmd.com/read/28638389/recognition-of-orobanche-cumana-below-ground-parasitism-through-physiological-and-hyper-spectral-measurements-in-sunflower-helianthus-annuus-l
#4
Amnon Cochavi, Tal Rapaport, Tania Gendler, Arnon Karnieli, Hanan Eizenberg, Shimon Rachmilevitch, Jhonathan E Ephrath
Broomrape (Orobanche and Phelipanche spp.) parasitism is a severe problem in many crops worldwide, including in the Mediterranean basin. Most of the damage occurs during the sub-soil developmental stage of the parasite, by the time the parasite emerges from the ground, damage to the crop has already been done. One feasible method for sensing early, below-ground parasitism is through physiological measurements, which provide preliminary indications of slight changes in plant vitality and productivity. However, a complete physiological field survey is slow, costly and requires skilled manpower...
2017: Frontiers in Plant Science
https://www.readbyqxmd.com/read/28635678/evaluation-of-classifier-performance-for-multiclass-phenotype-discrimination-in-untargeted-metabolomics
#5
Patrick J Trainor, Andrew P DeFilippis, Shesh N Rai
Statistical classification is a critical component of utilizing metabolomics data for examining the molecular determinants of phenotypes. Despite this, a comprehensive and rigorous evaluation of the accuracy of classification techniques for phenotype discrimination given metabolomics data has not been conducted. We conducted such an evaluation using both simulated and real metabolomics datasets, comparing Partial Least Squares-Discriminant Analysis (PLS-DA), Sparse PLS-DA, Random Forests, Support Vector Machines (SVM), Artificial Neural Network, k-Nearest Neighbors (k-NN), and Naïve Bayes classification techniques for discrimination...
June 21, 2017: Metabolites
https://www.readbyqxmd.com/read/28634864/diagnostic-indicators-for-blood-stasis-syndrome-patients-with-gynaecological-diseases
#6
Jeeyoun Jung, Mi Mi Ko, Myeong Soo Lee, So Min Lee, Ju Ah Lee
OBJECTIVE: To investigate the important diagnostic indicators for blood stasis syndrome (BSS) in patients of childbearing age with gynaecological diseases. METHODS: A partial least squared-discriminant analysis (PLS-DA) were applied to BSS symptoms data of patients with gynaecological diseases, and the diagnostic indicators used by doctors of Korean medicine (DKMs) among BSS patients with gynaecological diseases were also investigated. RESULTS: A total of 103 patients of childbearing age with gynaecological diseases and 40 healthy controls were enrolled...
June 20, 2017: Chinese Journal of Integrative Medicine
https://www.readbyqxmd.com/read/28630855/qualitative-correlation-between-postoperatively-increased-vertical-dimension-and-mandibular-position-in-skeletal-class-iii-using-partial-least-square-path-modeling
#7
Na-Ri Kim, Soo-Byung Park, Jihyun Lee, Youn-Kyung Choi, Sang Min Shin, Yong-Seok Choi, Yong-Il Kim
BACKGROUND: This study constructed a partial-least-square path-modeling (PLS-PM) model and found the pathway by which the postsurgical vertical dimension (VD) affects the extent of the final mandibular setback on the B point at the posttreatment stage for the skeletal class III surgery-first approach (SFA). METHODS: This study re-analyzed the data from the retrospective study by Lee et al. on 40 patients with skeletal class III bimaxillary SFA. Variables were obtained from cone beam computed tomography (CBCT)-generated cephalograms...
December 2017: Maxillofacial Plastic and Reconstructive Surgery
https://www.readbyqxmd.com/read/28629120/metabolomics-characterization-of-two-apocynaceae-plants-catharanthus-roseus-and-vinca-minor-using-gc-ms-and-lc-ms-methods-in-combination
#8
Qi Chen, Xueyan Lu, Xiaorui Guo, Qingxi Guo, Dewen Li
Catharanthus roseus (C. roseus) and Vinca minor (V. minor) are two common important medical plants belonging to the family Apocynaceae. In this study, we used non-targeted GC-MS and targeted LC-MS metabolomics to dissect the metabolic profile of two plants with comparable phenotypic and metabolic differences. A total of 58 significantly different metabolites were present in different quantities according to PCA and PLS-DA score plots of the GC-MS analysis. The 58 identified compounds comprised 16 sugars, eight amino acids, nine alcohols and 18 organic acids...
June 17, 2017: Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry
https://www.readbyqxmd.com/read/28626370/donor-safety-in-haemapheresis-development-of-an-internet-based-registry-for-comprehensive-assessment-of-adverse-events-from-healthy-donors
#9
Hans-Gert Heuft, Eike Fischer, Tina Weingand, Thomas Burkhardt, Gerda Leitner, Hagen Baume, Jörg-Peter Schmidt, Andreas Buser, Gabriele Fauchald, Ute Reinicke Voigt, Behrouz Mansouri-Taleghani
BACKGROUND: Currently, there is an extensive but highly inconsistent body of literature regarding donor adverse events (AEs) in haemapheresis. As the reports diverge with respect to types and grading of AEs, apheresis procedures and machines, the range of haemapheresis-related AEs varies widely from about 0.03% to 6.6%. METHODS: The German Society for Transfusion Medicine and Immunohaematology (DGTI) formed a 'Haemapheresis Vigilance Working Party' (Arbeitsgemeinschaft Hämapheresevigilanz; AGHV) to create an on-line registry for comprehensive and comparable AE assessment with all available apheresis devices in all types of preparative haemapheresis: plasmapheresis (PLS), plateletpheresis (PLT), red blood cell apheresis, all kind of leukaphereses (autologous/allogeneic blood stem cell apheresis, granulocyte apheresis, lymphocyte/monocyte apheresis) and all possible types of multi-component apheresis...
June 2017: Transfusion Medicine and Hemotherapy
https://www.readbyqxmd.com/read/28612345/metabolome-comparison-of-bioactive-and-inactive-rhododendron-extracts-and-identification-of-an-antibacterial-cannabinoid-s-from-rhododendron-collettianum
#10
Inamullah Hakeem Said, Ahmed Rezk, Ishtiaq Hussain, Anne Grimbs, Abhinandan Shrestha, Hartwig Schepker, Klaudia Brix, Matthias S Ullrich, Nikolai Kuhnert
INTRODUCTION: The science of metabolomics offers the possibility to measure full secondary plant metabolomes with limited experimental effort to allow identification of metabolome differences using principal component analysis (PCA) and partial least squares discriminant analysis (PLS-DA) of liquid chromatography mass spectrometry (LC-MS) data. OBJECTIVE: To demonstrate a bioinformatics driven hypothesis generator for identification of biologically active compounds in plant crude extracts, which is validated by activity guided fractionation...
June 13, 2017: Phytochemical Analysis: PCA
https://www.readbyqxmd.com/read/28608321/a-comparison-of-principal-component-analysis-partial-least-squares-and-reduced-rank-regressions-in-the-identification-of-dietary-patterns-associated-with-bone-mass-in-ageing-australians
#11
Yohannes Adama Melaku, Tiffany K Gill, Anne W Taylor, Robert Adams, Zumin Shi
PURPOSE: The relative advantages of dietary analysis methods, particularly in identifying dietary patterns associated with bone mass, have not been investigated. We evaluated principal component analysis (PCA), partial least-squares (PLS) and reduced-rank regressions (RRR) in determining dietary patterns associated with bone mass. METHODS: Data from 1182 study participants (45.9% males; aged 50 years and above) from the North West Adelaide Health Study (NWAHS) were used...
June 12, 2017: European Journal of Nutrition
https://www.readbyqxmd.com/read/28605829/application-of-metabolomics-to-quality-control-of-natural-product-derived-medicines
#12
REVIEW
Kyung-Min Lee, Jun-Yeong Jeon, Byeong-Ju Lee, Hwanhui Lee, Hyung-Kyoon Choi
Metabolomics has been used as a powerful tool for the analysis and quality assessment of the natural product (NP)-derived medicines. It is increasingly being used in the quality control and standardization of NP-derived medicines because they are composed of hundreds of natural compounds. The most common techniques that are used in metabolomics consist of NMR, GC-MS, and LC-MS in combination with multivariate statistical analyses including principal components analysis (PCA) and partial least squares-discriminant analysis (PLS-DA)...
June 14, 2017: Biomolecules & Therapeutics
https://www.readbyqxmd.com/read/28602091/assessing-spatial-variability-of-grape-skin-flavonoids-at-the-vineyard-scale-based-on-plant-water-status-mapping
#13
Luca Brillante, Johann Martinez-Luscher, Runze Yu, Cassandra M Plank, Luis A Sanchez, Terrence Bates, Charles Brenneman, A Oberholster, Sahap Kaan Kurtural
Plant water stress affects grape (Vitis vinifera L. cv. Cabernet Sauvignon) berry composition and is variable in space due to variations in the physical environment at the growing site. We monitored the natural variability of grapevine water stress by stem water potential (ψstem) and leaf gas exchange in an equi-distant grid in a commercial vineyard. Spatial differences were measured and related to topographical variation by modeling. Geospatial analysis and clustering allowed to differentiate the vineyard block into two distinct zones having severe and moderate water stress where it varied by 0...
June 12, 2017: Journal of Agricultural and Food Chemistry
https://www.readbyqxmd.com/read/28601778/determination-of-hemicellulose-cellulose-and-lignin-content-using-visible-and-near-infrared-spectroscopy-in-miscanthus-sinensis
#14
Xiaoli Jin, Xiaoling Chen, Chunhai Shi, Mei Li, Yajing Guan, Chang Yeon Yu, Toshihiko Yamada, Erik J Sacks, Junhua Peng
Lignocellulosic components including hemicellulose, cellulose and lignin are the three major components of plant cell walls, and their proportions in biomass crops, such as Miscanthus sinensis, greatly impact feed stock conversion to liquid fuels or bio-products. In this study, the feasibility of using visible and near infrared (VIS/NIR) spectroscopy to rapidly quantify hemicellulose, cellulose and lignin in M. sinensis was investigated. Initially, prediction models were established using partial least squares (PLS), least squares support vector machine regression (LSSVR), and radial basis function neural network (RBF_NN) based on whole wavelengths...
May 10, 2017: Bioresource Technology
https://www.readbyqxmd.com/read/28599641/morphological-modularity-in-the-vertebral-column-of-felidae-mammalia-carnivora
#15
Marcela Randau, Anjali Goswami
BACKGROUND: Previous studies have demonstrated that the clear morphological differences among vertebrae across the presacral column are accompanied by heterogeneous functional signals in vertebral shape. Further, several lines of evidence suggest that the mammalian axial skeleton is a highly modular structure. These include its composition of serial units, a trade-off between high shape variance and strong conservation of vertebral count, and direct association of regions with anterior expression sites of Hox genes...
June 9, 2017: BMC Evolutionary Biology
https://www.readbyqxmd.com/read/28599201/serum-metabolome-biomarkers-associate-low-level-environmental-perfluorinated-compound-exposure-with-oxidative-nitrosative-stress-in-humans
#16
Xiaofei Wang, Liangpo Liu, Weibing Zhang, Jie Zhang, Xiaoyan Du, Qingyu Huang, Meiping Tian, Heqing Shen
Previous in vivo and in vitro studies have linked perfluorinated compound (PFC) exposure with metabolic interruption, but the inter-species difference and high treatment doses usually make the results difficult to be extrapolated to humans directly. The best strategy for identifying the metabolic interruption may be to establish the direct correlations between monitored PFCs data and metabolic data on human samples. In this study, serum metabolome data and PFC concentrations were acquired for a Chinese adult male cohort...
June 6, 2017: Environmental Pollution
https://www.readbyqxmd.com/read/28596718/mass-spectrometry-based-metabolomics-for-in-vitro-systems-pharmacology-pitfalls-challenges-and-computational-solutions
#17
Stephanie Herman, Payam Emami Khoonsari, Obaid Aftab, Shibu Krishnan, Emil Strömbom, Rolf Larsson, Ulf Hammerling, Ola Spjuth, Kim Kultima, Mats Gustafsson
INTRODUCTION: Mass spectrometry based metabolomics has become a promising complement and alternative to transcriptomics and proteomics in many fields including in vitro systems pharmacology. Despite several merits, metabolomics based on liquid chromatography mass spectrometry (LC-MS) is a developing area that is yet attached to several pitfalls and challenges. To reach a level of high reliability and robustness, these issues need to be tackled by implementation of refined experimental and computational protocols...
2017: Metabolomics: Official Journal of the Metabolomic Society
https://www.readbyqxmd.com/read/28588574/predicting-rts-s-vaccine-mediated-protection-from-transcriptomes-in-a-malaria-challenge-clinical-trial
#18
Robert A van den Berg, Margherita Coccia, W Ripley Ballou, Kent E Kester, Christian F Ockenhouse, Johan Vekemans, Erik Jongert, Arnaud M Didierlaurent, Robbert G van der Most
The RTS,S candidate malaria vaccine can protect against controlled human malaria infection (CHMI), but how protection is achieved remains unclear. Here, we have analyzed longitudinal peripheral blood transcriptome and immunogenicity data from a clinical efficacy trial in which healthy adults received three RTS,S doses 4 weeks apart followed by CHMI 2 weeks later. Multiway partial least squares discriminant analysis (N-PLS-DA) of transcriptome data identified 110 genes that could be used in predictive models of protection...
2017: Frontiers in Immunology
https://www.readbyqxmd.com/read/28587779/use-of-dual-filtering-to-create-training-sets-leading-to-improved-accuracy-in-quantitative-structure-retention-relationships-modelling-for-hydrophilic-interaction-liquid-chromatographic-systems
#19
Maryam Taraji, Paul R Haddad, Ruth I J Amos, Mohammad Talebi, Roman Szucs, John W Dolan, Christopher A Pohl
The development of quantitative structure retention relationships (QSRR) having sufficient accuracy to support high performance liquid chromatography (HPLC) method development is still a major issue. To tackle this challenge, this study presents a novel QSRR methodology to select a training set of compounds for QSRR modelling (i.e. to filter the database to identify the most appropriate compounds for the training set). This selection is based on a dual filtering strategy which combines Tanimoto similarity (TS) searching as the primary filter and retention time (tR) similarity clustering as the secondary filter, using a database of pharmaceutical compound retention times collected over a wide range of hydrophilic interaction liquid chromatography (HILIC) systems...
May 23, 2017: Journal of Chromatography. A
https://www.readbyqxmd.com/read/28587541/evaluation-of-left-ventricular-strain-in-patients-with-dilated-cardiomyopathy
#20
Yaohan Yu, Sisi Yu, Xuepei Tang, Haibo Ren, Shuhao Li, Qian Zou, Fakui Xiong, Tian Zheng, Lianggeng Gong
Objective Dilated cardiomyopathy (DCM) can cause structural and functional changes in the left ventricle (LV). In this study, we evaluated whether cardiac magnetic resonance tissue-tracking (MR-TT) can be applied to the detection of LV abnormalities in patients with DCM. Methods We used MR-TT to analyze the global peak radial strain (GPRS), global peak circumferential strain (GPCS), and global peak longitudinal strain (GPLS) in every segment of the LV in 23 patients with DCM and 25 controls. The LV ejection fraction was also measured as a function indicator...
January 1, 2017: Journal of International Medical Research
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