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Structural and electronic properties of the Al4Sr (001) surface: A first‐principles study

Published: Aug 14, 2018

Author(s): Xundu Li, Ke Li, Chunhui Wei

Journal: Surface and Interface Analysis

Surface structure, surface energy, surface grand potential, and electronic structure of Al‐ and Sr‐terminated Al4Sr(001) surfaces were analyzed using a first‐principles method based on density functional theory. It is revealed that the effects of relaxation are mainly localized within the top three atomic layers for both terminations, and the largest change in interlayer spacing occurs at the first layer of the Sr‐terminated surface. The surface...

Read More thumbnail image: Structural and electronic properties of the Al4Sr 001 surface A firstprinciples study

A built‐in surface‐enhanced Raman scattering‐active microneedle for sampling in vivo and surface‐enhanced Raman scattering detection ex vivo of NO

Published: Aug 14, 2018

Author(s): Shuyan Han, Jie Sun, Jieyu Wang, Weiping Qian, Jian Dong

Journal: Journal of Raman Spectroscopy

Abstract For sampling in vivo and surface‐enhanced Raman scattering (SERS) detection ex vivo, a built‐in SERS‐active microneedle is fabricated by adsorbing gold nanoshells (GNSs; as built‐in SERS‐active materials) in a corroded groove on an acupuncture needle. 3,4‐diaminobenzene‐thiol adsorbed on the GNSs is used as a selective SERS probe to detect nitric oxide (NO). The SERS‐active microneedles take SERS probes into the tissues of...

Read More thumbnail image: A builtin surfaceenhanced Raman scatteringactive microneedle for sampling in vivo and surfaceenhanced Raman scattering detection ex vivo of NO

Identification of a novel growth hormone releasing peptide (a glycine analogue of GHRP‐2) in a seized injection vial

Published: Aug 14, 2018

Author(s): Magdalena Popławska, Agata Błażewicz

Journal: Drug Testing and Analysis

Abstract Growth hormone releasing peptides (GHRPs) are synthetic peptides with the ability to stimulate human growth hormone (hGH) secretion. Several GHRPs have been developed as drug candidates; however, only one of them, GHRP‐2 (Pralmorelin), has received a clinical approval. Nevertheless, they are distributed on the black market and misused by cheating athletes, due to their performance‐enhancing effects. Hence, GHRPs have been...

Read More thumbnail image: Identification of a novel growth hormone releasing peptide a glycine analogue of GHRP2 in a seized injection vial

The pharmacokinetics of ketamine following intramuscular injection to F344 rats

Published: Aug 14, 2018

Author(s): Benjamin Moeller, Brenna Espelien, Waylon Weber, Philip Kuehl, Melanie Doyle‐Eisele, C. Edwin Garner, Jacob D. McDonald, Efrain Garcia, Robert Raulli, Judith Laney

Journal: Drug Testing and Analysis

Abstract Ketamine is a glutamate N‐methyl‐D‐aspartate receptor antagonist that is a rapid‐acting dissociative anesthetic. It has been proposed as an adjuvant treatment along with other drugs (atropine, midazolam, pralidoxime) used in the current standard of care (SOC) for organophosphate and nerve agent exposures. Ketamine is a pharmaceutical agent that is readily available to most clinicians in emergency departments and possesses a...

Read More thumbnail image: The pharmacokinetics of ketamine following intramuscular injection to F344 rats

Constituents of “teabacco”: A forensic analysis of cigarettes made from diverted nicotine replacement therapy lozenges in smoke‐free prisons

Published: Aug 14, 2018

Author(s): Courtney Mitchell, Cheneal Puljević, Ross Coomber, Alan White, Sarah L. Cresswell, Jasper Bowman, Stuart A. Kinner

Journal: Drug Testing and Analysis

Abstract Following the implementation of prison smoke‐free policies, there have been reports of prisoners creating substitute cigarettes made from nicotine replacement therapy patches or lozenges infused with tea leaves (“teabacco”). No studies have analyzed the chemical constituents of teabacco made from nicotine lozenges, so as to document any potential related health hazards. Teabacco samples were made by a...

Read More thumbnail image: Constituents of teabacco A forensic analysis of cigarettes made from diverted nicotine replacement therapy lozenges in smokefree prisons

New application of direct analysis in real time high‐resolution mass spectrometry for the untargeted analysis of fresh and aged secondary organic aerosols generated from monoterpenes

Published: Aug 13, 2018

Author(s): Sébastien Schramm, Nora Zannoni, Valérie Gros, Ralf Tillmann, Astrid Kiendler‐Scharr, Roland Sarda‐Estève, Maxime Bridoux

Journal: Rapid Communications in Mass Spectrometry

Rationale Secondary organic aerosols (SOAs) represent a significant portion of total atmospheric aerosols. They are generated by the oxidation of volatile organic compounds (VOCs), and particularly biogenic VOCs (BVOCs). The analysis of such samples is usually performed by targeted methods that often require time‐consuming preparation steps that can induce loss of compounds and/or sample contaminations. ...

Read More thumbnail image: New application of direct analysis in real time highresolution mass spectrometry for the untargeted analysis of fresh and aged secondary organic aerosols generated from monoterpenes

A novel dried blood spot LC–MS/MS method for the quantification of apalutamide in mouse whole blood: Application to pharmacokinetic study in mice

Published: Aug 13, 2018

Author(s): Neeraj Kumar Saini, Suresh P. Sulochana, Vinay Kiran, Mohd Zainuddin, Ramesh Mullangi

Journal: Biomedical Chromatography

Abstract A simple, sensitive and rapid assay method has been developed and validated for the estimation of apalutamide on mouse dried blood spots (DBS) using liquid chromatography coupled to tandem mass spectrometry with electrospray ionization in the positive‐ion mode. The method utilizes liquid extraction of apalutamide from 3 mm punched disks from DBS cards (spiked or study samples). The extracted sample was chromatographed on an...

Read More thumbnail image: A novel dried blood spot LCMSMS method for the quantification of apalutamide in mouse whole blood Application to pharmacokinetic study in mice

Establishment and application of a new HPLC qualitative and quantitative assay for Gentiana Macrophyllae Radix based on characteristic constituents of anofinic acid and its derivatives

Published: Aug 13, 2018

Author(s): Wenzheng Ding, Hanxue Wang, Quan Zhou, Jinrong Wu, Xuemei Cheng, Changhong Wang

Journal: Biomedical Chromatography

Abstract Gentiana Macrophylla Radix (GMR) is officially used as traditional Chinese medicine, but easily confused with Gentianae Radix et Rhizoma (GRR) and adulterants. This study aimed to establish an HPLC method for qualitative and quantitative analysis of GMR based on characteristic components, anofinic acid and its derivatives. HPLC analysis was performed on a C18 column with gradient elution using acetonitrile and 0.1% phosphoric acid as...

Read More thumbnail image: Establishment and application of a new HPLC qualitative and quantitative assay for Gentiana Macrophyllae Radix based on characteristic constituents of anofinic acid and its derivatives

Validation of an LC‐MS/MS method for simultaneous determination of icotinib and its four major circulating metabolites in human plasma and its application in a pharmacokinetic study

Published: Aug 13, 2018

Author(s): Ying Xiao, Piera Maiolino, Jin‐Hua Yan, Jie Ma, Jin Li, Li Chen

Journal: Biomedical Chromatography

Abstract In this study, a simple and sensitive LC‐MS/MS method was developed and validated for simultaneous determination of icotinib and its four circulating metabolites in human plasma. The analytes were extracted with acetonitrile and separated on a C18 column using 2 mm ammonium acetate containing 0.2% formic acid and acetonitrile as mobile phase. The analytes were introduced into the mass spectrometer via an electrospray ionization source...

Read More thumbnail image: Validation of an LCMSMS method for simultaneous determination of icotinib and its four major circulating metabolites in human plasma and its application in a pharmacokinetic study

A new estimator for the covariance of the PLS coefficients estimator with applications to chemical data

Published: Aug 13, 2018

Author(s): José L. Martínez, Víctor Leiva, Helton Saulo, Fabrizio Ruggeri, Gean C. Arteaga

Journal: Journal of Chemometrics

Abstract Partial least squares (PLS) regression is a multivariate technique developed to solve the problem of multicollinearity and high dimensionality in explanatory variables. Several efforts have been made to improve the estimation of the covariance matrix of the PLS coefficients estimator. We propose a new estimator for this covariance matrix and prove its unbiasedness and consistency. We conduct a Monte Carlo simulation study...

Read More thumbnail image: A new estimator for the covariance of the PLS coefficients estimator with applications to chemical data

Electrochemically controlled fiber‐in‐tube solid‐phase microextraction method for the determination of trace amounts of antipsychotic drugs in biological samples

Published: Aug 12, 2018

Author(s): Maryam Shamsayei, Yadollah Yamini, Hamid Asiabi

Journal: Journal of Separation Science

Abstract In this study, a novel ‘fiber‐in‐tube’ configuration was applied to electrochemically controlled fiber‐in‐tube solid‐phase microextraction of antipsychotic drugs (perphenazine and chlorpromazine) from biological samples. To prepare an electrochemically controlled fiber‐in‐tube solid‐phase microextraction column, first eight stainless‐steel wires were placed into the stainless‐steel column. Then, a nanostructured Cu‐Cr‐Al...

Read More thumbnail image: Electrochemically controlled fiberintube solidphase microextraction method for the determination of trace amounts of antipsychotic drugs in biological samples

Semi‐quantitative non‐target analysis of water with liquid chromatography/high‐resolution mass spectrometry: How far are we?

Published: Aug 12, 2018

Author(s): Anneli Kruve

Journal: Rapid Communications in Mass Spectrometry

Combining high‐resolution mass spectrometry (HRMS) with liquid chromatography (LC) has considerably increased the capability of analytical chemistry. Among others, it has stimulated the growth of the non‐target analysis, which aims at identifying compounds without their preceding selection. This approach is already widely applied in various fields, such as metabolomics, proteomics, etc. The applicability of LC/HRMS‐based non‐target...

Read More thumbnail image: Semiquantitative nontarget analysis of water with liquid chromatographyhighresolution mass spectrometry How far are we

Elucidation of chemical modifier reactivity towards peptides and proteins and the analysis of specific fragmentation by matrix‐assisted laser desorption/ionization collision‐induced dissociation tandem mass spectrometry

Published: Aug 12, 2018

Author(s): Michael Rühl, Benjamin Kühn, Jessica Roos, Thorsten J. Maier, Dieter Steinhilber, Michael Karas

Journal: Rapid Communications in Mass Spectrometry

Rationale Matrix‐assisted laser desorption/ionization mass spectrometry (MALDI‐MS) analysis of covalent 5‐lipoxygenase inhibitors is challenging due to unknown amino acid specificity and low posttranslational modification (PTM)‐identification rates. The analysis of the amino‐acid specificity and of the characteristic fragmentation of chemically modified peptides is considered to improve knowledge for the...

Read More thumbnail image: Elucidation of chemical modifier reactivity towards peptides and proteins and the analysis of specific fragmentation by matrixassisted laser desorptionionization collisioninduced dissociation tandem mass spectrometry

Sequence data of six unusual alleles at SE33 and D1S1656 STR Loci

Published: Aug 12, 2018

Author(s): Hussain M. Alsafiah, Arati Iyengar, Sibte Hadi, Waleed M. Alshlash, William Goodwin

Journal: ELECTROPHORESIS

Abstract When profiling a reference dataset of 500 DNA samples for the population of Saudi Arabia, using the GlobalFiler® PCR amplification kit, six unusual alleles were detected. At the SE33 locus, four novel alleles were found: 2, 14.3, 20.3, and 38; two alleles at the D1S1656 locus: 7 and 8 had been previously reported, but no published sequence data was available. The D1S1656 alleles were sequenced using ForenSeq™ DNA Signature...

Read More thumbnail image: Sequence data of six unusual alleles at SE33 and D1S1656 STR Loci

A closer look at Verogen's Forenseq™ DNA Signature Prep kit autosomal and Y‐STR data for streamlined analysis of routine reference samples

Published: Aug 12, 2018

Author(s): Lilliana I. Moreno, Michelle B. Galusha, Rebecca Just

Journal: ELECTROPHORESIS

Abstract Massively parallel sequencing (MPS) provides forensic DNA laboratories an option to overcome the limitations associated with CE and current STR assays. Verogen's MPS ForenseqTM DNA Signature kit concomitantly amplifies 27 autosomal, 7 X‐, and 24 Y‐STRs. In addition, 94 identity, 56 ancestry, and 22 phenotypic‐informative SNPs are included for a total of over 200 markers in one multiplex. An internal validation of this ...

Read More thumbnail image: A closer look at Verogens Forenseq DNA Signature Prep kit autosomal and YSTR data for streamlined analysis of routine reference samples

Blood plasma level determination using an automated LC–MS n screening system and electronically stored calibrations exemplified for 22 drugs and two active metabolites often requested in emergency toxicology

Published: Aug 9, 2018

Author(s): Achim T. Caspar, Markus R. Meyer, Hans H. Maurer

Journal: Drug Testing and Analysis

Abstract Fast and comprehensive qualitative and quantitative methods preferably by gas chromatography–mass spectrometry (GC–MS) and/or liquid chromatography–mass spectrometry (LC–MS) are needed to support the (differential) diagnosis of acute poisonings in emergency toxicology. One option is a commercially available qualitative screening solution based on LC–MSn (Bruker Daltonik Toxtyper™, TT). Identified and toxicologically relevant compounds...

Read More thumbnail image: Blood plasma level determination using an automated LCMS n screening system and electronically stored calibrations exemplified for 22 drugs and two active metabolites often requested in emergency toxicology

In vitro metabolism of selected bioactive compounds of Eurycoma longifolia root extract to identify suitable markers in doping control

Published: Aug 9, 2018

Author(s): Pia Bräuer, Patricia Anielski, Stefan Schwaiger, Hermann Stuppner, Thi Van Anh Tran, Günter Vollmer, Oliver Zierau, Detlef Thieme, Annekathrin Martina Keiler

Journal: Drug Testing and Analysis

Abstract Eurycoma longifolia Jack (Tongkat Ali, Simaroubaceae) is a medicinal plant endemic to South‐East Asia. For centuries, different parts of the plant have been used as a natural remedy to treat fever, hypertension, or sexual insufficiency. Today, Eurycoma longifolia preparations are commercially available and advertised to enhance athletic performance and muscle strength. Several studies have demonstrated a testosterone‐boosting effect...

Read More thumbnail image: In vitro metabolism of selected bioactive compounds of Eurycoma longifolia root extract to identify suitable markers in doping control

In‐capillary derivatization with fluorescamine for the rapid determination of adamantane drugs by capillary electrophoresis with UV detection

Published: Aug 9, 2018

Author(s): Pornpan Prapatpong, Nantana Nuchtavorn, Mirek Macka, Leena Suntornsuk

Journal: Journal of Separation Science

Abstract In‐capillary derivatization using fluorescamine as the labeling reagent was proposed to enhance the detectability of adamantine drugs (memantine, amantadine and rimantadine) by spectrophotometric detection. Fluorescamine and the drugs were delivered to the capillary electrophoresis instrument at a ratio of 10:1 by zone injection. The derivatization reaction occurred following the application of voltage (20 kV). The...

Read More thumbnail image: Incapillary derivatization with fluorescamine for the rapid determination of adamantane drugs by capillary electrophoresis with UV detection

UHPLC‐ESI‐QqTOF‐MS/MS characterization of minor chlorogenic acids in roasted Coffea arabica from different geographical origin

Published: Aug 9, 2018

Author(s): Mirko De Rosso, Silvia Colomban, Riccardo Flamini, Luciano Navarini

Journal: Journal of Mass Spectrometry

Abstract Chlorogenic acids are relevant coffee quality markers, taste, and aroma precursors as well as important bioactive compounds. A number of mono‐acyl, di‐acyl, and tri‐acyl quinic acid isomers were found in green coffee beans, being mono‐caffeoyl, mono‐feruloyl, mono‐p‐coumaroyl, and di‐caffeoylquinic acid isomers considered as quantitatively major compounds. Roasting process increases the chemical complexity of coffee by...

Read More thumbnail image: UHPLCESIQqTOFMSMS characterization of minor chlorogenic acids in roasted Coffea arabica from different geographical origin

The Disordered Landscape of the 20S Proteasome Substrates Reveals Tight Association with Phase Separated Granules

Published: Aug 9, 2018

Author(s): Nadav Myers, Tsviya Olender, Alon Savidor, Yishai Levin, Nina Reuven, Yosef Shaul

Journal: PROTEOMICS

Abstract Proteasomal degradation is the main route of regulated proteostasis. The 20S proteasome is the core particle (CP) responsible for the catalytic activity of all proteasome complexes. Structural constraints mean that only unfolded, extended polypeptide chains may enter the catalytic core of the 20S proteasome. It has been previously shown that the 20S CP is active in degradation of certain intrinsically disordered proteins...

Read More thumbnail image: The Disordered Landscape of the 20S Proteasome Substrates Reveals Tight Association with Phase Separated Granules
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