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Human urinary metabolic patterns of the designer benzodiazepines flubromazolam and pyrazolam studied by liquid chromatography–high resolution mass spectrometry

Published: Aug 29, 2017

Author(s): Madeleine Pettersson Bergstrand, Markus R. Meyer, Olof Beck, Anders Helander

Journal: Drug Testing and Analysis

Abstract Over the past ~8 years, hundreds of unregulated new psychoactive substances (NPS) of various chemical categories have been introduced as recreational drugs through mainly open online trade. This study was performed to further investigate the human metabolic pattern of the NPS, or designer benzodiazepines flubromazolam and pyrazolam, and to propose analytical targets for urine drug testing of these substances. The urine...

Read More thumbnail image: Human urinary metabolic patterns of the designer benzodiazepines flubromazolam and pyrazolam studied by liquid chromatographyhigh resolution mass spectrometry

Prediction of pitting corrosion status of EN 1.4404 stainless steel by using a 2‐stage procedure based on support vector machines

Published: Aug 29, 2017

Author(s): María Jesús Jiménez‐Come, Ignacio José Turias Domínguez, Victora Matres

Journal: Journal of Chemometrics

Abstract The excellent properties of EN 1.4404 have made this material one of the most popular types of austenitic stainless steel used for many applications. However, in aggressive environments, this alloy may suffer corrosion. Electrochemical analyses have been extensively used in order to evaluate pitting corrosion behaviour of stainless steel. These techniques may be followed by microscopic analysis in order to determine the...

Read More thumbnail image: Prediction of pitting corrosion status of EN 1_4404 stainless steel by using a 2stage procedure based on support vector machines

Quionolone carboxylic acid derivatives as HIV‐1 integrase inhibitors: Docking‐based HQSAR and topomer CoMFA analyses

Published: Aug 29, 2017

Author(s): Jianbo Tong, Pei Zhan, Xiang Simon Wang, Yingji Wu

Journal: Journal of Chemometrics

Abstract Quionolone carboxylic acid derivatives as inhibitors of HIV‐1 integrase were investigated as a potential class of drugs for the treatment of acquired immunodeficiency syndrome (AIDS). Hologram quantitative structure‐activity relationships (HQSAR) and translocation comparative molecular field vector analysis (topomer CoMFA) were applied to a series of 48 quionolone carboxylic acid derivatives. The most effective HQSAR model...

Read More thumbnail image: Quionolone carboxylic acid derivatives as HIV1 integrase inhibitors Dockingbased HQSAR and topomer CoMFA analyses

Chemometrics optimization for simultaneous adsorptive removal of ternary mixture of Cu(II), Cd(II), and Pb(II) by Fraxinus tree leaves

Published: Aug 29, 2017

Author(s): Javad Zolgharnein, Ali Shahmoradi, Maryam Bagtash, Saeideh Dermanaki Frahani, Peyman Zolgharnein

Journal: Journal of Chemometrics

Fraxinus tree leaves were successfully used to remove ternary mixture of Cu(II), Cd(II), and Pb(II) from an aqueous solution in a batch system. The simplex‐centroid mixture design was used for optimization of the biosorption process. The effective factors on biosorption process, such as pH, s (amount of biosorbent), and Ci initial concentrations of metal ions, were considered via a crossed mixture–process design. Optimal conditions were found ...

Read More thumbnail image: Chemometrics optimization for simultaneous adsorptive removal of ternary mixture of CuII CdII and PbII by Fraxinus tree leaves

Residual dynamic and risk assessment of dimethomorph in Swiss chard grown at two different sites

Published: Aug 28, 2017

Author(s): Md. Humayun Kabir, A. M. Abd El‐Aty, Md. Musfiqur Rahman, Hyung Suk Chung, Han Sol Lee, Mi‐Ra Kim, Byung‐Joon Chang, Jing Wang, Ho‐Chul Shin, Jae‐Han Shim

Journal: Biomedical Chromatography

Abstract Residue analysis of dimethomorph in Swiss chard cultivated at two different locations under greenhouse conditions was conducted using high‐performance liquid chromatography–ultraviolet detection and confirmed by tandem mass spectrometry. The randomly collected samples (over 14 days) were extracted with acetonitrile and purified using a Florisil solid‐phase extraction cartridge. Linearity over a concentration range of...

Read More thumbnail image: Residual dynamic and risk assessment of dimethomorph in Swiss chard grown at two different sites

Preparation and characterization of a Cu (II)‐IDA poly HEMA monolith syringe for proteomic applications

Published: Aug 28, 2017

Author(s): Ashish Khaparde, Vijayalakshmi M. A., Kishore K. R. Tetala

Journal: ELECTROPHORESIS

Herein, we report the preparation of a metal‐chelate immobilized hydrophilic poly hydroxyethylmethacrylate‐based monolith of 100 μL volume in a plastic syringe. The monolith is elastic in nature, contains well interconnected pores with a permeability (k) of 1.3 × 10−12 m2. Immobilization of iminodiacetic acid (IDA) is performed via schiff base reaction. Adsortion of IgG on this copper‐IDA monolith is of langmuir isotherm with a...

Read More thumbnail image: Preparation and characterization of a Cu IIIDA poly HEMA monolith syringe for proteomic applications

Derivatisation for separation and detection in capillary electrophoresis (2015–2017)

Published: Aug 25, 2017

Author(s): Alain Wuethrich, Joselito P. Quirino

Journal: ELECTROPHORESIS

Derivatisation is an integrated part of many analytical workflows to enable separation and detection of the analytes. In CE, derivatisation is adapted in the four modes of pre‐capillary, in‐line, in‐capillary, and post‐capillary derivatisation. In this review, we discuss the progress in derivatisation from February 2015 to May 2017 from multiple points of view including sections about the derivatisation modes, derivatisation to improve...

Read More thumbnail image: Derivatisation for separation and detection in capillary electrophoresis 20152017

Validated LC–MS/MS method for quantitation of demethylbellidifolin in rat plasma and its application to pharmacokinetic and bioavailability studies

Published: Aug 24, 2017

Author(s): Jie Zhang, Huiyu Yan, Xiaoyu Qu, Wei Zhou

Journal: Biomedical Chromatography

Abstract Demethylbellidifolin, a major xanthone compound of Swertia davidi Franch, shows many beneficial pharmacological effects including antioxidation, anti‐inflammation, anti‐fibrosis and cardiovascular protection effects. In this research, a rapid and sensitive LC–MS/MS method for the quantitative analysis of demethylbellidifolin in rat plasma was developed. The demethylbellidifolin and internal standard of aurantio‐obtusin were extracted...

Read More thumbnail image: Validated LCMSMS method for quantitation of demethylbellidifolin in rat plasma and its application to pharmacokinetic and bioavailability studies

Tip‐enhanced Raman scattering of graphene

Published: Aug 24, 2017

Author(s): Ryan Beams

Journal: Journal of Raman Spectroscopy

This article reviews the mechanism of tip‐enhanced Raman spectroscopy (TERS) and its importance for characterizing graphene. The theoretical foundation of TERS and experimental implementation are discussed. Conventionally, Raman scattering is treated as a spatially incoherent process where the total signal is proportional to the scattering volume. However, in the near‐field regime, the scattered fields can add coherently because the TERS...

Read More thumbnail image: Tipenhanced Raman scattering of graphene

Heroin in Malaysia and Singapore

Published: Aug 24, 2017

Author(s): Maimonah Sulaiman, Vanitha Kunalan, Angeline T. W. Yap, Wendy J. L. Lim, Joey Joo Yee Ng, Samuel Wei Xiong Loh, K. B. Chan

Journal: Drug Testing and Analysis

Abstract Clandestine heroin laboratories have been a feature of the Malaysian illicit drug scene since soon after the abuse of heroin emerged in 1972. The first few clandestine heroin laboratories which synthesised heroin via the acetylation of imported morphine were uncovered in 1973 and 1977. By the mid‐1980s, this type of laboratory was replaced by heroin‐cutting laboratories whereby imported high‐grade heroin was cut to street...

Read More thumbnail image: Heroin in Malaysia and Singapore

Development and validation of an LC–MS/MS method for the simultaneous quantification of seven constituents in rat plasma and application in a pharmacokinetic study of the Zaoren Anshen prescription

Published: Aug 24, 2017

Author(s): Ajing Zhao, Li Zhang, Rong Li, Jiao Shang, Huihui Yi, Yuan Wang, Dian Zhang, Shixiang Wang, Minfeng Fang

Journal: Biomedical Chromatography

Abstract A sensitive, specific and accurate liquid chromatography–tandem mass spectrometry (LC–MS/MS) method was developed and validated for the simultaneous determination of seven constituents of the Zaoren Anshen prescription (ZAP) in rat plasma after oral administration of the ZAP: spinosin, salvianic acid A, 6′′′‐feruloylspinosin, protocatechualdehyde, salvianolic acid B, schisandrin and deoxyschisandrin. The plasma samples and...

Read More thumbnail image: Development and validation of an LCMSMS method for the simultaneous quantification of seven constituents in rat plasma and application in a pharmacokinetic study of the Zaoren Anshen prescription

Chemical and spectroscopic investigations of K‐H3O‐Na jarosite solid solutions applicable for Mars explorations

Published: Aug 24, 2017

Author(s): Fengke Cao, Zongcheng Ling, Yuheng Ni

Journal: Journal of Raman Spectroscopy

Jarosite is the first definitely discovered ferric sulfate mineral on Mars, indicating a highly acidic environment in Martian history. K‐H3O and Na‐H3O jarosite solid solutions were synthesized under hydrothermal conditions. Phase identifications and chemical compositions were determined by X‐ray diffraction and scanning electron microscopy coupled with energy dispersive spectroscopy. Raman spectra of those two series of jarosite solid...

Read More thumbnail image: Chemical and spectroscopic investigations of KH3ONa jarosite solid solutions applicable for Mars explorations

Silibinin affects the pharmacokinetics of methadone in rats

Published: Aug 24, 2017

Author(s): Pei‐Pei Pan, Jun Wang, Jun Luo, Shuang‐Hu Wang, Yun‐Fang Zhou, Sai‐Zhen Chen, Zhou Du

Journal: Drug Testing and Analysis

The aim of the present study was to investigate the pharmacokinetic effect of silibinin on methadone in rats. Twenty‐four male Sprague–Dawley rats were randomly divided into 4 groups: control group, single dose of 100 mg/kg group, multiple doses of 100 mg/kg group, and multiple doses of 30 mg/kg group. A single dose of 6 mg/kg methadone was administrated to rats orally without or with silibinin. Plasma samples were...

Read More thumbnail image: Silibinin affects the pharmacokinetics of methadone in rats

Detection of metabolites of the new synthetic cannabinoid CUMYL‐4CN‐BINACA in authentic urine samples and human liver microsomes using high‐resolution mass spectrometry

Published: Aug 24, 2017

Author(s): Yeter Erol Öztürk, Oya Yeter, Serkan Öztürk, Goksun Karakus, Ismail Ates, Yalçın Buyuk, Turkan Yurdun

Journal: Drug Testing and Analysis

Abstract CUMYL‐4CN‐BINACA(1‐(4‐cyanobutyl)‐N‐(2‐phenylpropan‐2‐yl)‐1H–indazole‐3‐carboxamide) is a recently introduced indazole‐3‐carboxamide‐type synthetic cannabinoid (SC) that was detected in herbal incense seized by of the Council of Forensic Medicine, Istanbul Narcotics Department, in May 2016 in Turkey. Recently introduced SCs are not detected in routine toxicological analysis; therefore, analytical methods to measure these compounds ...

Read More thumbnail image: Detection of metabolites of the new synthetic cannabinoid CUMYL4CNBINACA in authentic urine samples and human liver microsomes using highresolution mass spectrometry

Independent component analysis based on data‐driven reconstruction of multi‐fault diagnosis

Published: Aug 23, 2017

Author(s): Lin Feng, Yingwei Zhang, Xuguang Li, Yuanjian Fu

Journal: Journal of Chemometrics

Abstract Independent component analysis based on data‐driven reconstruction has been widely used in online fault diagnosis for industrial processes. As an alternative to conventional contribution plots, the reconstruction‐based fault diagnosis method has been drawing special attention. The method detects fault information with a specific reconstruction model based on historical fault data. In this paper, a novel method was proposed...

Read More thumbnail image: Independent component analysis based on datadriven reconstruction of multifault diagnosis

Development and validation of an optical biosensor for rapid monitoring of adalimumab in serum of patients with Crohn's disease

Published: Aug 23, 2017

Author(s): Sumin Bian, Jiadi Lu, Filip Delport, Séverine Vermeire, Dragana Spasic, Jeroen Lammertyn, Ann Gils

Journal: Drug Testing and Analysis

Abstract Therapeutic drug monitoring of adalimumab is recommended to improve therapeutic outcome in patients with Crohn's disease. Performing an ELISA requires a rather long time‐to‐result and the necessity of collecting multiple samples to decrease the cost per adalimumab determination. In this study, we aim to develop and validate a rapid assay suitable for measuring a single adalimumab serum sample using a fiber‐optic surface...

Read More thumbnail image: Development and validation of an optical biosensor for rapid monitoring of adalimumab in serum of patients with Crohns disease

UPLC–MS/MS method for therapeutic drug monitoring of 10 antibiotics used in intensive care units

Published: Aug 23, 2017

Author(s): Nahed El‐Najjar, Julian Hösl, Thomas Holzmann, Jonathan Jantsch, André Gessner

Journal: Drug Testing and Analysis

A large variation in the levels of different ß‐lactams and other antibiotics used in critically ill patients has been documented. The aim of this study is to establish and validate a fast, ultra‐performance liquid chromatography–tandem mass spectrometry (UPLC–MS/MS) method for the simultaneous analysis of ten antibiotics (Meropenem, Cefepime, Ceftazidime, Piperacillin, Benzylpenicillin, Ampicillin, Flucloxacillin, Linezolid, and...

Read More thumbnail image: UPLCMSMS method for therapeutic drug monitoring of 10 antibiotics used in intensive care units

Discrimination between closely related synthetic cannabinoids by GC–Cold–EI–MS

Published: Aug 23, 2017

Author(s): Evgeny Smolianitski‐Fabian, Etia Cohen, Marina Dronova, Anna Voloshenko‐Rossin, Ovadia Lev

Journal: Drug Testing and Analysis

Gas chromatography thermal‐electron ionization mass spectrometry (GC–EI–MS) is an established method for the identification of mind‐altering substances and is routinely used by forensic laboratories. However, some commonly analyzed drugs of abuse, relating to the synthetic cannabinoids receptor agonist group (SCs), pose a challenge for this conventional technique. As the molecular cation radicals of many excited SCs...

Read More thumbnail image: Discrimination between closely related synthetic cannabinoids by GCColdEIMS

Determination of testosterone esters in the hair of male greyhound dogs using liquid chromatography–high resolution mass spectrometry

Published: Aug 23, 2017

Author(s): Jayasree Leela Devi, Paul Zahra, John H. Vine, Ted Whittem

Journal: Drug Testing and Analysis

The doping of greyhound dogs with testosterone is done in an attempt to improve their athletic performance, but such doping cannot easily be confirmed, especially in male dogs owing to the natural presence of endogenous testosterone. As testosterone is usually administered as its esters, their direct detection in hair would provide confirmatory evidence of the administration of a pharmaceutical product. This article demonstrates that the...

Read More thumbnail image: Determination of testosterone esters in the hair of male greyhound dogs using liquid chromatographyhigh resolution mass spectrometry

Calculation of topological indices from molecular structures and applications

Published: Aug 23, 2017

Author(s): Qingyou Zhang, Kaixia Xiao, Mengyao Chen, Lu Xu

Journal: Journal of Chemometrics

Abstract This mini review presents a brief description of the research efforts for new topological indices of organic molecular structures undertaken in the authors' laboratory at Changchun Institute of Applied Chemistry, Chinese Academy of Sciences. They were used for the processing of chemical information, as highly selective topological indices for uniqueness determination, as highly selective atomic chiral indices for chiral...

Read More thumbnail image: Calculation of topological indices from molecular structures and applications
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