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Quality prediction via semisupervised Bayesian regression with application to propylene polymerization

Published: Jun 28, 2018

Author(s): Yuanmeng Sun, Xinggao Liu, Zeyin Zhang

Journal: Journal of Chemometrics

Abstract Statistical learning techniques are widely used for quality prediction in polymerization processes during the last decades. However, compared to operation variables, quality variables of polypropylene process are usually difficult to acquire resulting from the absence of measuring units. A semisupervised Bayesian regression method is therefore presented to improve the prediction accuracy by sufficient usage of unlabeled...

Read More thumbnail image: Quality prediction via semisupervised Bayesian regression with application to propylene polymerization

Developing a ridge estimator for the gamma regression model

Published: Jun 28, 2018

Author(s): Zakariya Yahya Algamal

Journal: Journal of Chemometrics

Abstract The ridge regression model has been consistently demonstrated to be an attractive shrinkage method to reduce the effects of multicollinearity. The gamma regression model is a very popular model in the application when the response variable is positively skewed. However, it is known that multicollinearity negatively affects the variance of maximum likelihood estimator of the gamma regression coefficients. To address this...

Read More thumbnail image: Developing a ridge estimator for the gamma regression model

Degradation and residues of indoxacarb enantiomers in rice plants, rice hulls and brown rice using enriched S‐ indoxacarb formulation and enantiopure formulation

Published: Jun 27, 2018

Author(s): Lihong Shi, Ting Gui, Shan Zhao, Jin Xu, Fei Wang, Changling Sui, Yuping Zhang, Deyu Hu

Journal: Biomedical Chromatography

Abstract A chiral liquid chromatography–tandem high resolution mass spectroscopic method was developed for the analysis of indoxacarb enantiomers in rice plants, rice hulls and brown rice. Chiral separation of two enantiomers was carried out on a Superchiral S‐OD column maintained at 20°C and eluted with 0.3 mL/min methanol. Samples were extracted by acetonitrile solution with ultrasound and cleansed by dispersive solid‐phase...

Read More thumbnail image: Degradation and residues of indoxacarb enantiomers in rice plants rice hulls and brown rice using enriched S indoxacarb formulation and enantiopure formulation

Simulation of phase I metabolism reactions of clozapine by HLM and photocatalytic methods with the use of UHPLC‐ESI‐MS/MS

Published: Jun 27, 2018

Author(s): Maciej Gawlik, Robert Skibiński

Journal: Biomedical Chromatography

Abstract In this study the comparison of human liver microsomes in in vitro incubation as well as ZnO‐ and TiO2‐assisted photocatalytic degradation of clozapine as a mimicking method of phase I metabolism transformation was performed. Based on reversed‐phase UHPLC separation and high‐resolution MS/MS data, eight transformation products were identified and seven of them were found to be hepatic metabolites of the parent compound. The...

Read More thumbnail image: Simulation of phase I metabolism reactions of clozapine by HLM and photocatalytic methods with the use of UHPLCESIMSMS

Raman microscopy as a tool to discriminate mineral phases of volcanic origin and contaminations on red and yellow ochre raw pigments from P ompeii

Published: Jun 27, 2018

Author(s): Iker Marcaida, Maite Maguregui, Héctor Morillas, Marco Veneranda, Nagore Prieto‐Taboada, Silvia Fdez‐Ortiz de Vallejuelo, Juan Manuel Madariaga

Journal: Journal of Raman Spectroscopy

Abstract Raman microscopy is a molecular technique that is able to detect compounds that are present in the samples at minor/trace levels thanks to the precise focusing on particles of interest. The detection will also depend on the Raman scattering of the measured compound. Moreover, due to the nondestructive character of the measurements, this technique is one of the most used when samples under study belong to the arts and...

Read More thumbnail image: Raman microscopy as a tool to discriminate mineral phases of volcanic origin and contaminations on red and yellow ochre raw pigments from P ompeii

Tissue distribution study of periplocin and its two metabolites in rats by a validated LC–MS/MS method

Published: Jun 26, 2018

Author(s): Huaming Liu, Dandan Zhang, Zhidan Tang, Mengjie Sun, John Teye Azietaku, Huizi Ouyang, Yanxu Chang, Meng Wang, Jun He, Xiumei Gao

Journal: Biomedical Chromatography

Abstract Periplocin is a cardiac glycoside and has been used widely in the clinic for its cardiotonic, anti‐inflammatory and anti‐tumor effects. Although it is taken frequently by oral administration in the clinic, there have been no reports demonstrating that periplocin could be detected in vivo after an oral administration, so there is an urgen need to determine the characteristics of periplocin in vivo after oral administration. In this...

Read More thumbnail image: Tissue distribution study of periplocin and its two metabolites in rats by a validated LCMSMS method

Direct quantitation of endogenous steroid sulfates in human urine by liquid chromatography‐electrospray tandem mass spectrometry

Published: Jun 26, 2018

Author(s): Argitxu Esquivel, Élida Alechaga, Núria Monfort, Rosa Ventura

Journal: Drug Testing and Analysis

Abstract A method based on liquid chromatography–tandem mass spectrometry (LC–MS/MS) for the direct quantitation of endogenous steroid sulfates has been developed to be able to evaluate these metabolites as biomarkers to detect the misuse of endogenous androgenic anabolic steroids in sports. For sample preparation, a mixed‐mode solid‐phase extraction was optimized to eliminate the glucuronide fraction in the washing step thus...

Read More thumbnail image: Direct quantitation of endogenous steroid sulfates in human urine by liquid chromatographyelectrospray tandem mass spectrometry

Phonon properties of ZnSnSb2  +  Mn semiconductors: Raman spectroscopy

Published: Jun 26, 2018

Author(s): Maja Romcevic, Martina Gilic, Lukasz Kilanski, Witold Dobrowolski, Irina Valentinovna Fedorchenko, Sergey Fedorovich Marenkin, Nebojsa Romcevic

Journal: Journal of Raman Spectroscopy

Abstract Doping of II–IV–V2 semiconductors opens up new opportunities for wide application. Addition of Mn to these materials induces formation of magnetic clusters, which are responsible for high‐temperature ferromagnetism. Our aim was to examine how the addition of Mn influences the optical and structural properties of ZnSnSb2 by micro‐Raman spectroscopy. For four samples of Zn1 − xMnxSnSb2 synthesized using the direct fusion...

Read More thumbnail image: Phonon properties of ZnSnSb2  Mn semiconductors Raman spectroscopy

Development and validation of an LC–MS/MS Method for the quantitation of heparan sulfate in human urine

Published: Jun 25, 2018

Author(s): Kai Wang, Ming Li, Yijin Xiao, Mark Ma, Wei Hu, Tao Liang, Zhongping John Lin

Journal: Biomedical Chromatography

Abstract Heparan sulfate is a linear polysaccharide and serves as an important biomarker to monitor patient response to therapies for MPS III disorder. It is challenging to analyze heparan sulfate intact owing to its complexity and heterogeneity. Therefore, a sensitive, robust and validated LC–MS/MS method is needed to support the clinical studies for the quantitation of heparan sulfate in biofluids under regulated settings....

Read More thumbnail image: Development and validation of an LCMSMS Method for the quantitation of heparan sulfate in human urine

Assessments of tumor metabolism with CEST MRI

Published: Jun 25, 2018

Author(s): Joshua M. Goldenberg, Mark D. Pagel

Journal: NMR in Biomedicine

Chemical exchange saturation transfer (CEST) is a relatively new contrast mechanism for MRI. CEST MRI exploits a specific MR frequency (chemical shift) of a molecule while generating an image with good spatial resolution using standard MRI techniques, combining the specificity of MRS with the spatial resolution of MRI. Many CEST MRI acquisition methods have been developed to improve analyses of tumor metabolism. GluCEST, CrCEST, and...

Read More thumbnail image: Assessments of tumor metabolism with CEST MRI

Rapid and noninvasive quality control of anhydrous milk fat by PTR‐MS: The effect of storage time and packaging

Published: Jun 22, 2018

Author(s): M. Pedrotti, I. Khomenko, L. Cappellin, M. Fontana, M. Somenzi, L. Falchero, M. Arveda, V. Fogliano, F. Biasioli

Journal: Journal of Mass Spectrometry

Abstract In this study, proton transfer reaction‐mass spectrometry (PTR‐MS), coupled with a time‐of‐flight mass analyzer and a multipurpose automatic sampler, was evaluated as a rapid and nondestructive tool for the quality control of anhydrous milk fat. Anhydrous milk fats packed in cardboard and bag‐in‐box were compared during refrigerated shelf life at 4°C for 9 months. Anhydrous milk fat samples were taken at 120, 180, and...

Read More thumbnail image: Rapid and noninvasive quality control of anhydrous milk fat by PTRMS The effect of storage time and packaging

Hydrazide functionalized magnetic nanoparticles for specific extraction of N‐ terminal serine and threonine peptides

Published: Jun 21, 2018

Author(s): Mohammad Saraji, Shila Yousefi

Journal: Biomedical Chromatography

Abstract In this study, we present hydrazide functionalized magnetic nanoparticles as a sorbent prepared by a new and facile method. Scanning electron microscope and Fourier transform infrared were used for characterizing the synthesized nanoparticles. The ability of the sorbent to extract N‐terminal serine and threonine peptides was evaluated. The peptides were modified by oxidation of the hydroxyl group in the 1,2‐amino alcohol...

Read More thumbnail image: Hydrazide functionalized magnetic nanoparticles for specific extraction of N terminal serine and threonine peptides

Development and validation of a UPLC–MS/MS method for determination of Sarsasapogenin‐AA22 in rat plasma and its application to a pharmacokinetic study

Published: Jun 21, 2018

Author(s): Lixia Pei, Songlan Ge, Yiyi Ye, Ziwei Jiang, Xiaoqiang Liang, Wenshu Zhao, Lei Ma

Journal: Biomedical Chromatography

Abstract A sarsasapogenin derivative, sarsasapogenin‐AA22 (AA22), with cyclobutylamine at the 3‐hydroxyl position of sarsasapogenin, has great neuroprotective activity in PC12 cells and NO production inhibitory activity in RAW264.7 cell lines. A method was developed to determine AA22 in rat plasma which was further applied to evaluate the pharmacokinetics of AA22 after taking a single dose of AA22. Liquid chromatography tandem mass...

Read More thumbnail image: Development and validation of a UPLCMSMS method for determination of SarsasapogeninAA22 in rat plasma and its application to a pharmacokinetic study

L‐ and D‐threo ethylphenidate concentrations, pharmacokinetics, and pharmacodynamics in horses

Published: Jun 21, 2018

Author(s): Heather K. Knych, Dan S. McKemie, Kelsey Seminoff, Petra Hartmann, Lynn Hovda, Dionne Benson

Journal: Drug Testing and Analysis

Abstract Ethylphenidate is a psychostimulant and analog of the commonly prescribed compound, methylphenidate (Ritalin®). There are a limited number of studies describing the disposition and pharmacologic/toxicological effects of ethylphenidate in any species. The abuse potential in equine athletes along with the limited data available regarding administration in horses necessitates further study. The objectives of the current study...

Read More thumbnail image: L and Dthreo ethylphenidate concentrations pharmacokinetics and pharmacodynamics in horses

Monitoring dehydroepiandrosterone (DHEA) in the urine of Thoroughbred geldings for doping control purposes

Published: Jun 21, 2018

Author(s): Marjaana Viljanto, Pamela Hincks, Lynn Hillyer, Adam Cawley, Craig Suann, Glenys Noble, Christopher J. Walker, Mark C. Parkin, Andrew T. Kicman, James Scarth

Journal: Drug Testing and Analysis

Abstract The use of testosterone and its pro‐drugs, such as dehydroepiandrosterone (DHEA), is currently regulated in horseracing by the application of international testosterone thresholds. However, additional steroidomic approaches, such as steroid ratios, to distinguish overall adrenal stimulation from drug administrations and an equine biological passport for longitudinal steroid profiling of individual animals could be...

Read More thumbnail image: Monitoring dehydroepiandrosterone DHEA in the urine of Thoroughbred geldings for doping control purposes

Developing a robust LC–MS/MS method to quantify Zn‐DTPA, a zinc chelate in human plasma and urine

Published: Jun 21, 2018

Author(s): Lin Yu, Fanhua Meng, Miao Guo, Ying Yang, Jianchang He, Junxing Dong, Jifen Guo, Shuangqing Peng

Journal: Biomedical Chromatography

Abstract Quantitation of Zn‐DTPA (zinc diethylenetriamene pentaacetate, a metal chelate) in complex biological matrix is extremely challenging on account of its special physiochemical properties. This study aimed to develop a robust and specific liquid chromatography–tandem mass spectrometry (LC–MS/MS) method for determination of Zn‐DTPA in human plasma and urine. The purified samples were separated on Proteonavi (250 × 4.6 mm,...

Read More thumbnail image: Developing a robust LCMSMS method to quantify ZnDTPA a zinc chelate in human plasma and urine

Visualizing underdrawings in medieval manuscript illuminations with macro‐X‐ray fluorescence scanning

Published: Jun 21, 2018

Author(s): Nancy K. Turner, Catherine Schmidt Patterson, Douglas K. MacLennan, Karen Trentelman

Journal: X-Ray Spectrometry

The element‐specific distribution maps generated by scanning macro‐X‐ray fluorescence (XRF) spectroscopy are providing cultural heritage researchers with information about the composition of materials present in works of art and, more importantly, unprecedented insight into the techniques employed by artists in their creation. One of the advantages of macro‐XRF scanning is that the X‐rays probe materials in subsurface layers, allowing,...

Read More thumbnail image: Visualizing underdrawings in medieval manuscript illuminations with macroXray fluorescence scanning

Handheld surface‐enhanced Raman scattering identification of dye chemical composition in felt‐tip pen drawings

Published: Jun 21, 2018

Author(s): Daniela Saviello, Alexandra Di Gioia, Pierre‐Ives Turenne, Maddalena Trabace, Rodorico Giorgi, Antonio Mirabile, Piero Baglioni, Daniela Iacopino

Journal: Journal of Raman Spectroscopy

Abstract A handheld Raman spectrometer is used for the first time to perform surface‐enhanced Raman scattering (SERS) analysis of felt‐tip pen drawings on paper. The use of SERS combined with near‐infrared excitation wavelength allows overcoming the strong fluorescence background interference so that diagnostic spectra are obtained from drawings made by 18 pens of 10 different colors and five different brands. The analysis reveals...

Read More thumbnail image: Handheld surfaceenhanced Raman scattering identification of dye chemical composition in felttip pen drawings

In Silico Prediction and Validation of Novel RNA Binding Proteins and Residues in the Human Proteome

Published: Jun 20, 2018

Author(s): Shomeek Chowdhury, Jian Zhang, Lukasz Kurgan

Journal: PROTEOMICS

Abstract Deciphering a complete landscape of protein–RNA interactions in the human proteome remains an elusive challenge. We computationally elucidate RNA binding proteins (RBPs) using an approach that complements previous efforts. We employ two modern complementary sequence‐based methods that provide accurate predictions from the structured and the intrinsically disordered sequences, even in the absence of sequence similarity to...

Read More thumbnail image: In Silico Prediction and Validation of Novel RNA Binding Proteins and Residues in the Human Proteome

In vitro penetration through the skin layers of topically applied glucocorticoids

Published: Jun 20, 2018

Author(s): Victor Carrer, Cristina Alonso, Marc Adrià Oliver, Luisa Coderch

Journal: Drug Testing and Analysis

Abstract Corticoids are actives widely used in the treatment of skin diseases. This work aims to study the penetration of 3 corticoids (betamethasone, clobetasol, and flurandrenolide), their relationship with their Log D values and the effects of the vehicles. The 3 compounds were applied on a Franz‐type diffusion cell in propylene glycol solution and their respective commercial creams and ointments. The active amounts found in the...

Read More thumbnail image: In vitro penetration through the skin layers of topically applied glucocorticoids
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