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Fatal intoxication by 5F–ADB and diphenidine: Detection, quantification, and investigation of their main metabolic pathways in humans by LC/MS/MS and LC/Q‐TOFMS

Published: Jul 19, 2017

Author(s): Maiko Kusano, Kei Zaitsu, Kentaro Taki, Kazuaki Hisatsune, Jun'ichi Nakajima, Takako Moriyasu, Tomomi Asano, Yumi Hayashi, Hitoshi Tsuchihashi, Akira Ishii

Journal: Drug Testing and Analysis

Despite the implementation of a new blanket scheduling system in 2013, new psychoactive substance (NPS) abuse remains a serious social concern in Japan. We present a fatal intoxication case involving 5F–ADB (methyl 2‐[1‐(5‐fluoropentyl)‐1H–indazole‐3‐carboxamido]‐3,3‐dimethylbutanoate) and diphenidine. Postmortem blood screening by liquid chromatography/quadrupole time‐of‐flight mass spectrometry (LC/Q‐TOFMS) in the information‐dependent acquisition...

Read More thumbnail image: Fatal intoxication by 5FADB and diphenidine Detection quantification and investigation of their main metabolic pathways in humans by LCMSMS and LCQTOFMS

Identification and quantification of predominant metabolites of synthetic cannabinoid MAB‐CHMINACA in an authentic human urine specimen

Published: Jul 19, 2017

Author(s): Koutaro Hasegawa, Kayoko Minakata, Kunio Gonmori, Hideki Nozawa, Itaru Yamagishi, Kanako Watanabe, Osamu Suzuki

Journal: Drug Testing and Analysis

An autopsy case in which the cause of death was judged as drug poisoning by two synthetic cannabinoids, including MAB‐CHMINACA, was investigated. Although unchanged MAB‐CHMINACA could be detected from solid tissues, blood and stomach contents in the case, the compound could not be detected from a urine specimen. We obtained six kinds of reference standards of MAB‐CHMINACA metabolites from a commercial source. The MAB‐CHMINACA metabolites...

Read More thumbnail image: Identification and quantification of predominant metabolites of synthetic cannabinoid MABCHMINACA in an authentic human urine specimen

Ultra‐fast LC–MS/MS in therapeutic drug monitoring: Quantification of clozapine and norclozapine in human plasma

Published: Jul 19, 2017

Author(s): Lewis Couchman, Danielle S. Fisher, Krithika Subramaniam, Simon A. Handley, Robert J. Boughtflower, Christopher M. Benton, Robert J. Flanagan

Journal: Drug Testing and Analysis

A novel approach to high‐throughput, targeted liquid chromatography–tandem mass spectrometry (LC–MS/MS) analysis has been developed. A single chromatographic system can be used for the analysis of a range of 20 drugs and metabolites with a total analysis time of 36 s (one 96‐well plate of prepared samples per hour). To demonstrate the applicability of this approach to quantitative analysis, a method has been validated for the...

Read More thumbnail image: Ultrafast LCMSMS in therapeutic drug monitoring Quantification of clozapine and norclozapine in human plasma

Replacing PAPS: In vitro phase II sulfation of steroids with the liver S9 fraction employing ATP and sodium sulfate

Published: Jul 18, 2017

Author(s): Sumudu A. Weththasinghe, Christopher C. Waller, Han Ling Fam, Bradley J. Stevenson, Adam T. Cawley, Malcolm D. McLeod

Journal: Drug Testing and Analysis

In vitro technologies provide the capacity to study drug metabolism where in vivo studies are precluded due to ethical or financial constraints. The metabolites generated by in vitro studies can assist anti‐doping laboratories to develop protocols for the detection of novel substances that would otherwise evade routine screening efforts. In addition, professional bodies such as the Association of Official Racing Chemists (AORC) currently permit the...

Read More thumbnail image: Replacing PAPS In vitro phase II sulfation of steroids with the liver S9 fraction employing ATP and sodium sulfate

The effect of antioxidants on the long‐term stability of THC and related cannabinoids in sampled whole blood

Published: Jul 18, 2017

Author(s): Lambert K. Sørensen, Jørgen B. Hasselstrøm

Journal: Drug Testing and Analysis

The stability of cannabinoids is complex and crucial for the assessment of impaired driving caused by cannabis. Therefore, the effect of antioxidants on the long‐term stability of Δ9‐tetrahydrocannabinol (THC), cannabinol (CBN), cannabidiol (CBD), 11‐hydroxy‐Δ9‐tetrahydrocannabinol (THC‐OH), and 11‐nor‐9‐carboxy‐Δ9‐tetrahydrocannabinol (THC‐COOH) in whole blood samples preserved with fluoride citrate (FC) and fluoride oxalate (FX) mixtures was...

Read More thumbnail image: The effect of antioxidants on the longterm stability of THC and related cannabinoids in sampled whole blood

Drug residues in syringes and other injecting paraphernalia in Hungary

Published: Jul 18, 2017

Author(s): Anna Péterfi, József Csorba, Tamás Figeczki, József Kiss, Katalin Medgyesi‐Frank, János Posta, V. Anna Gyarmathy

Journal: Drug Testing and Analysis

The appearance and spread of new psychoactive substances (NPS) is a phenomenon seen throughout Europe since 2008. Synthetic cathinones, a group of NPS, have been self‐reported as the drug injected by the vast majority of people who inject drugs (PWID) in Hungary. This study aims at updating our knowledge of what exactly are the compounds injected by PWID. This multi‐site study analysed residues from used injecting...

Read More thumbnail image: Drug residues in syringes and other injecting paraphernalia in Hungary

Analytical characterization of three cathinone derivatives, 4‐MPD, 4F–PHP and bk‐EPDP, purchased as bulk powder from online vendors

Published: Jul 18, 2017

Author(s): Orapan Apirakkan, Anca Frinculescu, Trevor Shine, Mark C. Parkin, Agostino Cilibrizzi, Nunzianda Frascione, Vincenzo Abbate

Journal: Drug Testing and Analysis

Novel emerging drugs of abuse, also referred as new psychoactive substances, constitute an ever‐changing mixture of chemical compounds designed to circumvent legislative controls by means of chemical modifications of previously banned recreational drugs. One such class, synthetic cathinones, namely β‐keto derivatives of amphetamines, has been largely abused over the past decade. A number of new synthetic cathinones are detected each year,...

Read More thumbnail image: Analytical characterization of three cathinone derivatives 4MPD 4FPHP and bkEPDP purchased as bulk powder from online vendors

Why orthogonal rotations might be not so orthogonal as you think

Published: Jul 18, 2017

Author(s): Huub C.J. Hoefsloot, Frans M. Kloet, Johan A. Westerhuis

Journal: Journal of Chemometrics

Read More thumbnail image: Why orthogonal rotations might be not so orthogonal as you think

Mildred S. Dresselhaus (1930–2017)

Published: Jul 18, 2017

Author(s): Ado Jorio

Journal: Journal of Raman Spectroscopy

This paper is an obituary in honor to Professor Mildred S. Dresselhaus, who passed away on 20 February 2017, letting behind a memorable contribution to the field of Raman spectroscopy applied to carbon materials. With 8 figures and 60 selected references, this text shortly overviews her contribution on paving the basis of our knowledge on graphite, graphite intercalated compounds, graphite ion‐implantation, graphite fibers, fullerenes,...

Read More thumbnail image: Mildred S_ Dresselhaus 19302017

A novel molecular descriptor selection method in QSAR classification model based on weighted penalized logistic regression

Published: Jul 18, 2017

Author(s): Zakariya Yahya Algamal, Muhammad Hisyam Lee

Journal: Journal of Chemometrics

Molecular descriptor selection is a pivotal tool for quantitative structure–activity relationship modeling. This paper proposes a novel molecular descriptor selection method on the basis of taking into account the information of the group type that the descriptor belongs to. This descriptor selection method is on the basis of combining penalized logistic regression with 2‐sample t test. The proposed method can perform filtering and...

Read More thumbnail image: A novel molecular descriptor selection method in QSAR classification model based on weighted penalized logistic regression

Resonance Raman effects in transition metal dichalcogenides

Published: Jul 18, 2017

Author(s): Jae‐Ung Lee, Hyeonsik Cheong

Journal: Journal of Raman Spectroscopy

Raman spectroscopy is broadly used in the studies of transition metal dichalcogenides to determine the number of layers or other structural parameters. However, unlike the case of graphene, the Raman spectrum varies greatly depending on the excitation energy, and many unusual effects have been reported. The optical absorption spectrum has many features related to exciton states due to the strong coulomb interaction in these materials, and...

Read More thumbnail image: Resonance Raman effects in transition metal dichalcogenides

Closed‐form solutions to time model for hybrid fs/ps coherent anti‐Stokes Raman scattering

Published: Jul 18, 2017

Author(s): Michele Marrocco

Journal: Journal of Raman Spectroscopy

Hybrid fs/ps coherent anti‐Stokes Raman scattering is a recent nonlinear optical technique where interaction of a Raman medium with simultaneous femtosecond (fs) pump and Stokes pulses is interrogated by means of a delayed picosecond (ps) probe. The resulting anti‐Stokes signal is usually studied by means of numerical methods built on the conventional time‐dependent model of Raman coherence. Here, we suggest that, in place of numerical...

Read More thumbnail image: Closedform solutions to time model for hybrid fsps coherent antiStokes Raman scattering

A method for the automated Raman spectra acquisition

Published: Jul 18, 2017

Author(s): Guillermo Lopez‐Reyes, Fernando Rull Pérez

Journal: Journal of Raman Spectroscopy

Raman spectroscopy is a very powerful analytical technique with an increasing acceptance in the scientific community. For the optimization of the Raman acquisition, two main parameters, the integration time and the number of accumulations, need to be adjusted to the sample under analysis, as the sample, or even different spots on the same sample, can provide very different Raman responses one from another. In this paper, we present a...

Read More thumbnail image: A method for the automated Raman spectra acquisition

Ensemble partial least squares regression for descriptor selection, outlier detection, applicability domain assessment, and ensemble modeling in QSAR/QSPR modeling

Published: Jul 18, 2017

Author(s): Dong‐Sheng Cao, Zhen‐Ke Deng, Min‐Feng Zhu, Zhi‐Jiang Yao, Jie Dong, Rui‐Gang Zhao

Journal: Journal of Chemometrics

In QSAR/QSPR modeling, building an accurate partial least squares (PLS) model usually involves descriptor selection, outlier detection, applicability domain assessment, nonlinear relationship, and model stability problems. In the present study, we presented an ensemble PLS (EnPLS) method for solving these modeling tasks under a unified methodology framework. EnPLS aims at developing a consistent algorithmic framework by means of the idea...

Read More thumbnail image: Ensemble partial least squares regression for descriptor selection outlier detection applicability domain assessment and ensemble modeling in QSARQSPR modeling

Prediction of anti‐ HIV activity on the basis of stacked auto‐encoder

Published: Jul 18, 2017

Author(s): Shengwei Tian, Yilin Yan, Long Yu, Jin Qian, Feiyue Ye

Journal: Journal of Chemometrics

The prediction of biologically active compounds plays a very important role for high‐throughput screening approaches in drug discovery. Most computational models, in this area, concentrate on measuring structural similarities between chemical elements. There are various methods to predict anti‐HIV activity, such as artificial neural network and support vector machine, but generally using shallow machine learning with low accuracies and...

Read More thumbnail image: Prediction of anti HIV activity on the basis of stacked autoencoder

Robust variable selection based on bagging classification tree for support vector machine in metabonomic data analysis

Published: Jul 18, 2017

Author(s): Shu‐Fang Chen, Hui Gu, Meng‐Ying Tu, Yan‐Ping Zhou, Yan‐Fang Cui

Journal: Journal of Chemometrics

In metabonomics, metabolic profiles of high complexity bring out tremendous challenges to existing chemometric methods. Variable selection (ie, biomarker discovery) and pattern recognition (ie, classification) are two important tasks of chemometrics in metabonomics, especially biomarker discovery that can be potentially used for disease diagnosis and pathology discovery. Typically, the informative variables are elicited from a single...

Read More thumbnail image: Robust variable selection based on bagging classification tree for support vector machine in metabonomic data analysis

A highly sensitive LC–MS/MS method for simultaneous determination of glycyrrhizin and its active metabolite glycyrrhetinic acid: Application to a human pharmacokinetic study after oral administration

Published: Jul 18, 2017

Author(s): Tsuneharu Suzuki, Michiko Tsukahara, Yuko Akasaka, Hideo Inoue

Journal: Biomedical Chromatography

Abstract A highly sensitive liquid chromatography tandem mass spectrometry (LC–MS/MS) method for simultaneous determination of glycyrrhizin (GL) and its active metabolite, glycyrrhetinic acid (GA), from human plasma was validated and applied to a human pharmacokinetic study. The analytes were extracted from human plasma using an Oasis MAX cartridge and chromatographic separation was performed on an Inertsil ODS‐3 column. The...

Read More thumbnail image: A highly sensitive LCMSMS method for simultaneous determination of glycyrrhizin and its active metabolite glycyrrhetinic acid Application to a human pharmacokinetic study after oral administration

Application of gas and liquid chromatography coupled to time‐of‐flight mass spectrometry in pesticides: Multiresidue analysis

Published: Jul 18, 2017

Author(s): Abdalla Ahmed Elbashir, Hassan Y. Aboul‐Enein

Journal: Biomedical Chromatography

Abstract Analysis of pesticide residues in water and food matrices is an active research area closely related to food safety and environmental issues. In this aspect mass spectrometry (MS) coupled to gas chromatography (GC) and liquid chromatography (LC) has been increasingly used in the analysis of pesticide residues in water and food. The increasing interest in application of high‐resolution mass spectrometry with time‐of‐flight...

Read More thumbnail image: Application of gas and liquid chromatography coupled to timeofflight mass spectrometry in pesticides Multiresidue analysis

Quantification of β ‐eudesmol in rat plasma using LC–MS/MS and its application to a pharmacokinetic study

Published: Jul 18, 2017

Author(s): Ligang Jiang, Chunyang Zhang, Haiping Li

Journal: Biomedical Chromatography

Abstract A sensitive and specific LC–MS/MS assay for determination of β‐eudesmol in rat plasma was developed and validated. After liquid–liquid extraction with ethyl ether, the analyte and IS were separated on a Capcell Pak C18 column (50 × 2.0 mm, 5 μm) by isocratic elution with acetonitrile—water–formic acid (77.5:22.5:0.1, v/v/v) as the mobile phase at a flow rate of 0.4 mL/min. An ESI source was applied and operated in positive ion mode; a selected ...

Read More thumbnail image: Quantification of  eudesmol in rat plasma using LCMSMS and its application to a pharmacokinetic study

Development of an energy‐dispersive X‐ray spectroscopy analyzer employing superconducting tunnel junction array detectors toward nanometer‐scale elemental mapping

Published: Jul 17, 2017

Author(s): Go Fujii, Masahiro Ukibe, Shigetomo Shiki, Masataka Ohkubo

Journal: X-Ray Spectrometry

Energy‐dispersive X‐ray detectors based on superconducting tunnel junctions (STJs) exhibit at best energy resolution of about 5 eV in full width at half‐maximum for soft X‐rays with energy levels of less than ~1 keV as well as a large sensitive area (>1 mm2) and a high counting rate capability (>500 kcps). We have developed an energy‐dispersive X‐ray spectroscopy analyzer combined with a scanning electron...

Read More thumbnail image: Development of an energydispersive Xray spectroscopy analyzer employing superconducting tunnel junction array detectors toward nanometerscale elemental mapping
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