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Examining the importance of the level of computational theory used in solution‐phase structural determinations by NMR using residual dipolar couplings

Published: Nov 1, 2017

Author(s): Diana Tabada, Faranak Mahmoudi, William R. Carroll

Journal: Concepts in Magnetic Resonance Part A

Abstract The structures of many small molecules have been determined using residual dipolar couplings (RDCs) and the singular value decomposition method (SVD). Here, a key part of the SVD method is examined. The methods used to predict the 3‐dimensional structures of molecules used in the SVD methodology for comparison with RDCs were examined for their impact on the quality of agreement that those structures had with observed RDCs....

Read More thumbnail image: Examining the importance of the level of computational theory used in solutionphase structural determinations by NMR using residual dipolar couplings

Models of diffusion signal decay in magnetic resonance imaging: Capturing complexity

Published: Oct 31, 2017

Author(s): Richard L. Magin

Journal: Concepts in Magnetic Resonance Part A

Abstract Diffusion‐weighted MRI is a key diagnostic component of clinical medicine. Radiologists use models of the effects of diffusion weighting to connect the decay of the signal intensity in tissues with macroscopic (diffusion tensor imaging) and microscopic (q‐space imaging) structures. This multi‐scale problem has stimulated the creation of many diffusion models spanning phenomenon in cells, in tissues, and in organs. Such...

Read More thumbnail image: Models of diffusion signal decay in magnetic resonance imaging Capturing complexity

Analysis of antibiotics by CE and CEC and their use as chiral selectors: An update

Published: Oct 31, 2017

Author(s): Maider Greño, María Castro‐Puyana, María Ángeles García, María Luisa Marina

Journal: ELECTROPHORESIS

Abstract Natural, synthetic or semisynthetic antibiotics are highly used to prevent or treat diseases in humans and animals, and to promote animal growth. This fact makes that antibiotics residues or their transformation products may be present in food or in the environment after human or animal excretion. For this reason, it is imperative to develop reliable and sensitive analytical methodologies for their analysis. The main aim of...

Read More thumbnail image: Analysis of antibiotics by CE and CEC and their use as chiral selectors An update

Recent advances in the application of capillary electromigration methods for food analysis and Foodomics

Published: Oct 31, 2017

Author(s): Gerardo Álvarez, Lidia Montero, Laura Llorens, María Castro‐Puyana, Alejandro Cifuentes

Journal: ELECTROPHORESIS

Abstract This review work presents and discusses the main applications of capillary electromigration methods in food analysis and Foodomics. Papers that were published during the period February 2015‐February 2017 are included following the previous review by Acunha et al. (Electrophoresis 2016, 37, 111–141). The paper shows the large variety of food related molecules that have been analyzed by CE including amino acids,...

Read More thumbnail image: Recent advances in the application of capillary electromigration methods for food analysis and Foodomics

Nonaqueous capillary electrophoresis mass spectrometry method for determining highly hydrophobic peptides

Published: Oct 31, 2017

Author(s): Jianhui Cheng, David D. Y. Chen

Journal: ELECTROPHORESIS

Abstract A nonaqueous capillary electrophoresis mass spectrometry (NACE‐MS) method was developed to separate and determine highly hydrophobic temporin peptides. The nonaqueous background electrolyte solution was a mixture of 20% acetonitrile, 78% methanol and 2% formic acid, with 20 mM ammonium formate. The separation of six peptides was completed within 12 min. The CE system was connected to a triple quadrupole mass spectrometer...

Read More thumbnail image: Nonaqueous capillary electrophoresis mass spectrometry method for determining highly hydrophobic peptides

Ion traps in modern mass spectrometry

Published: Oct 30, 2017

Author(s): Dirk Nolting, Robert Malek, Alexander Makarov

Journal: Mass Spectrometry Reviews

This review is devoted to trapping mass spectrometry wherein ions are confined by electromagnetic fields for prolonged periods of time within limited volume, with mass measurement taking place within the same volume. Three major types of trapping mass spectrometers are discussed, specifically radiofrequency ion trap, Fourier transform ion cyclotron resonance and Orbitrap. While these three branches are intricately...

Read More thumbnail image: Ion traps in modern mass spectrometry

Recent progress in nucleic acids isotachophoresis

Published: Oct 30, 2017

Author(s): Vladimíra Datinská, Ivona Voráčová, Ulrich Schlecht, Jan Berka, František Foret

Journal: Journal of Separation Science

Abstract Progress achieved between 2014–2017 in the extraction and sample preparation of nucleic acid by isotachophoresis is reviewed in this paper. The isolation and purification of nucleic acids is very often compromised by a complex matrix such as blood and other bodily fluids, samples from the scene of crime, fossil samples, etc. While most of the common nucleic acids isolation techniques are based on extraction with inherent...

Read More thumbnail image: Recent progress in nucleic acids isotachophoresis

The analysis of illicit 25X‐NBOMe seizures in Western Australia

Published: Oct 27, 2017

Author(s): Rohan Edmunds, Richard Donovan, Dominic Reynolds

Journal: Drug Testing and Analysis

Read More thumbnail image: The analysis of illicit 25XNBOMe seizures in Western Australia

The solvation inhomogeneity of sulfur dioxide in 1‐butyl‐3‐methylimidazolium thiocyanate ionic liquid probed by Raman spectroscopy

Published: Oct 27, 2017

Author(s): Jaciara Bär, Natália M. Monezi, Rômulo A. Ando

Journal: Journal of Raman Spectroscopy

Abstract The different solvation states of SO2 in 1‐butyl‐3‐methylimidazolium thiocyanate ionic liquid were probed by the detailed analysis of the SO2 symmetric stretching mode, νs(SO2). The band position and linewidth were monitored in function of gas molar fraction, excitation wavelength, and temperature. As expected, the decreasing of the SO2 molar fraction, XSO2, from approximately 0.8 to 0.2, leads to a gradual downshift of the νs(SO2) band,...

Read More thumbnail image: The solvation inhomogeneity of sulfur dioxide in 1butyl3methylimidazolium thiocyanate ionic liquid probed by Raman spectroscopy

Raman spectra of Ni 1‐X Zn X Fe 2 O 4 nanopowders

Published: Oct 27, 2017

Author(s): Shahla Aliyeva, Sardar Babayev, Talat Mehdiyev

Journal: Journal of Raman Spectroscopy

Abstract In this paper, we present the results of studies the Raman spectra of Ni1‐xZnxFe2O4 (x = 0, 0.25, 0.4, 0.5, 0.6, 0.75, 1.0) ferrites nanopowders at room temperature and spectral range from 50 to 2,000 cm−1. The interpretations of the Raman spectra are given. The analysis of the results showed that spectra of compositions contain of maxima interpreted by us as oscillations of magnetic sublattices. The intensities of these maxima...

Read More thumbnail image: Raman spectra of Ni 1X Zn X Fe 2 O 4 nanopowders

Hybrid femtosecond/picosecond pure‐rotational coherent anti‐Stokes Raman scattering with chirped probe pulses

Published: Oct 27, 2017

Author(s): Chaobo Yang, David Escofet‐Martin, Derek Dunn‐Rankin, Yu‐Chien Chien, Xin Yu, Shaul Mukamel

Journal: Journal of Raman Spectroscopy

Abstract The influence of probe laser chirp on hybrid femtosecond/picosecond pure‐rotational coherent anti‐Stokes Raman scattering is studied theoretically and experimentally. Experiments of N2(hybrid fs/ps pure‐rotational coherent anti‐Stokes Raman scattering) are carried out using an in‐house built second harmonic bandwidth compressor, results with different probe chirps of are reported. The experimental spectra are fitted with and without ...

Read More thumbnail image: Hybrid femtosecondpicosecond purerotational coherent antiStokes Raman scattering with chirped probe pulses

Application of a screening method for fentanyl and its analogues using UHPLC‐QTOF‐MS with data‐independent acquisition (DIA) in MS E mode and retrospective analysis of authentic forensic blood samples

Published: Oct 27, 2017

Author(s): Carolina Noble, Petur Weihe Dalsgaard, Sys Stybe Johansen, Kristian Linnet

Journal: Drug Testing and Analysis

Abstract The steady appearance of new fentanyl analogues and the associated overdose deaths require the development of sensitive screening approaches to detect these compounds in biological samples and seizures. We developed a targeted screening method to detect 50 4‐anilidopiperidine‐related fentanyl analogues in whole blood using ultra‐high performance liquid chromatography quadrupole time‐of‐flight mass spectrometry in...

Read More thumbnail image: Application of a screening method for fentanyl and its analogues using UHPLCQTOFMS with dataindependent acquisition DIA in MS E mode and retrospective analysis of authentic forensic blood samples

European guidelines for workplace drug testing in oral fluid

Published: Oct 27, 2017

Author(s): Michaela Brcak, Olof Beck, Tessa Bosch, Duncan Carmichael, Nadia Fucci, Claire George, Mark Piper, Alberto Salomone, Wim Schielen, Stefan Steinmeyer, Sanna Taskinen, Wolfgang Weinmann

Journal: Drug Testing and Analysis

Abstract These guidelines for Legally Defensible Workplace Drug Testing have been prepared and updated by the European Workplace Drug Testing Society (EWDTS). The European Guidelines are designed to establish best practice procedures whilst allowing individual countries to operate within the requirements of national customs and legislation. The EWDTS recommends that all European laboratories that undertake legally defensible...

Read More thumbnail image: European guidelines for workplace drug testing in oral fluid

Metabolic analysis of the antidepressive effects of Yangxinshi Tablet in a vascular depression model in mice

Published: Oct 27, 2017

Author(s): Hongli Du, Hai Zhang, Yahong Zhao, Min Liu, Anni Chen, Shiyu Liu, Dan Xue, Yanjun Liu, Guoqing Zhang

Journal: Biomedical Chromatography

Abstract In recent years, vascular depression has become the focus of international attention. Yangxinshi Tablet (YXST) is usually used in cthe linic for the treatment of arrhythmia and heart failure, but we found that it also has antidepressive effects. The objective of the study was to identify biomarkers related to vascular depression in hippocampus and explore the antidepressive effects of YXST on the mouse model. Untargeted...

Read More thumbnail image: Metabolic analysis of the antidepressive effects of Yangxinshi Tablet in a vascular depression model in mice

Development of an LC–MS/MS method for quantification of two isomeric phenylpropenes and the application to pharmacokinetic studies in rats

Published: Oct 27, 2017

Author(s): Qiong Yang, Zhipeng Deng, Fang Zhang, Peilu Sun, Jun Li, Wanjin Zheng

Journal: Biomedical Chromatography

Abstract Isomers β‐asarone and α‐asarone have recently been demonstrated to have differential pharmacological activities. Here, we report an LC–MS/MS method developed using acetonitrile to extract two isomeric phenylpropenes from rat plasma. Separation was achieved using a XDB‐C18 column (100 × 2.1 mm; i.d., 1.8 μm) with a mobile phase of methanol–0.1% formic acid (55:45, v/v) at a flow rate of 0.3 mL/min. Calibration curves ranging from 5.20 to 2080 ng/mL...

Read More thumbnail image: Development of an LCMSMS method for quantification of two isomeric phenylpropenes and the application to pharmacokinetic studies in rats

Steroid profile and IRMS analysis of musk administration for doping control

Published: Oct 27, 2017

Author(s): Jingzhu Wang, Yi He, Xin Liu, Zhiyong Yang, Wenning Yang

Journal: Drug Testing and Analysis

Musk, the dried secretion of the musk pod (sac) of adult male musk deer, has been used as traditional Chinese Medicine (TCM) in China and south‐east Asian countries for thousands of years. Due to the anabolic steroid component in this TCM, musk preparations have been included in the list of medical products containing prohibited substances employed for doping by the State Food and Drug Administration of China. The application of musk pod...

Read More thumbnail image: Steroid profile and IRMS analysis of musk administration for doping control

Epiandrosterone sulfate prolongs the detectability of testosterone, 4‐androstenedione, and dihydrotestosterone misuse by means of carbon isotope ratio mass spectrometry

Published: Oct 27, 2017

Author(s): Thomas Piper, Marlen Putz, Wilhelm Schänzer, Valentin Pop, Malcolm D. McLeod, Dimanthi R. Uduwela, Bradley J. Stevenson, Mario Thevis

Journal: Drug Testing and Analysis

In the course of investigations into the metabolism of testosterone (T) by means of deuterated T and hydrogen isotope ratio mass spectrometry, a pronounced influence of the oral administration of T on sulfoconjugated steroid metabolites was observed. Especially in case of epiandrosterone sulfate (EPIA_S), the contribution of exogenous T to the urinary metabolite was traceable up to 8 days after a single oral dose of 40 mg of T. These...

Read More thumbnail image: Epiandrosterone sulfate prolongs the detectability of testosterone 4androstenedione and dihydrotestosterone misuse by means of carbon isotope ratio mass spectrometry

Radiomics in paediatric neuro‐oncology: A multicentre study on MRI texture analysis

Published: Oct 26, 2017

Author(s): Ahmed E. Fetit, Jan Novak, Daniel Rodriguez, Dorothee P. Auer, Christopher A. Clark, Richard G. Grundy, Andrew C. Peet, Theodoros N. Arvanitis

Journal: NMR in Biomedicine

Brain tumours are the most common solid cancers in children in the UK and are the most common cause of cancer deaths in this age group. Despite current advances in MRI, non‐invasive diagnosis of paediatric brain tumours has yet to find its way into routine clinical practice. Radiomics, the high‐throughput extraction and analysis of quantitative image features (e.g. texture), offers potential solutions for tumour characterization and...

Read More thumbnail image: Radiomics in paediatric neurooncology A multicentre study on MRI texture analysis

Interleaved 31 P MRS imaging of human frontal and occipital lobes using dual RF coils in combination with single‐channel transmitter–receiver and dynamic B 0 shimming

Published: Oct 26, 2017

Author(s): Byeong‐Yeul Lee, Xiao‐Hong Zhu, Myung Kyun Woo, Gregor Adriany, Scott Schillak, Wei Chen

Journal: NMR in Biomedicine

In vivo 31P magnetic resonance spectroscopy (MRS) provides a unique tool for the non‐invasive study of brain energy metabolism and mitochondrial function. The assessment of bioenergetic impairment in different brain regions is essential to understand the pathophysiology and progression of human brain diseases. This article presents a simple and effective approach which allows the interleaved measurement of 31P spectra and imaging from two...

Read More thumbnail image: Interleaved 31 P MRS imaging of human frontal and occipital lobes using dual RF coils in combination with singlechannel transmitterreceiver and dynamic B 0 shimming

Value of whole breast magnetic resonance elastography added to MRI for lesion characterization

Published: Oct 26, 2017

Author(s): Corinne Balleyguier, Aicha Ben Lakhdar, Ariane Dunant, Marie‐Christine Mathieu, Suzette Delaloge, Ralph Sinkus

Journal: NMR in Biomedicine

The purpose of this work was to assess the diagnostic value of magnetic resonance elastography (MRE) in addition to MRI to differentiate malignant from benign breast tumors, and the feasibility of performing MRE on the whole breast. MRE quantified biomechanical properties within the entire breast (50 slices) using an 11 min acquisition protocol at an isotropic image acquisition resolution of...

Read More thumbnail image: Value of whole breast magnetic resonance elastography added to MRI for lesion characterization
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