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Adsorption orientation of 8‐azaadenine on silver nanoparticles determined by SERS and DFT

Published: Nov 9, 2017

Author(s): Scott G. Harroun, Yaoting Zhang, Tzu‐Heng Chen, Chia‐Lun Hsu, Huan‐Tsung Chang

Journal: Journal of Raman Spectroscopy

Abstract 8‐Azaadenine (8AA) is structurally similar to both adenine and benzotriazole, and therefore, it is reasonable that it could adsorb onto noble metal nanoparticles (NPs) in an orientation analogous to either one. In this study, Raman and surface‐enhanced Raman spectroscopy (SERS) of 8AA are investigated to determine its adsorption orientation on Ag NPs. In support of the analysis, the Raman spectra of 8AA and various Ag+/8AA...

Read More thumbnail image: Adsorption orientation of 8azaadenine on silver nanoparticles determined by SERS and DFT

Impact of time and temperature of storage on the spoilage of swordfish and the evolution of biogenic amines through a multiway model

Published: Nov 9, 2017

Author(s): M.C. Ortiz, S. Sanllorente, A. Herrero, C. Reguera, L.A. Sarabia

Journal: Journal of Chemometrics

Abstract A new multiway/multivariate approach is proposed to study and model the spoilage of swordfish with time and temperature of storage through the profiles of putrescine, spermidine, histamine, tyramine, tryptamine, cadaverine, spermine, and 2‐phenylethylamine. The evolution of these biogenic amines in food is a complex process that cannot be characterized by a single parameter but by a modification of the amine profiles. An...

Read More thumbnail image: Impact of time and temperature of storage on the spoilage of swordfish and the evolution of biogenic amines through a multiway model

Separation of chiral compounds using magnetic molecularly imprinted polymer nanoparticles as stationary phase by microchip capillary electrochromatography

Published: Nov 9, 2017

Author(s): Lu‐Lu Wu, Ru‐Ping Liang, Juan Chen, Jian‐Ding Qiu

Journal: ELECTROPHORESIS

Abstract In this work, a simple and rapid approach was developed for separation and detection of chiral compounds based on a magnetic molecularly imprinted polymer modified poly(dimethylsiloxane) (PDMS) microchip coupled with electrochemical detection. Molecularly imprinted polymers were prepared employing Fe3O4 nanoparticles (NPs) as the supporting substrate and norepinephrine as the functional monomer in the presence of template ...

Read More thumbnail image: Separation of chiral compounds using magnetic molecularly imprinted polymer nanoparticles as stationary phase by microchip capillary electrochromatography

Preparation and evaluation of diblock copolymer‐grafted silica by sequential surface initiated‐atom transfer radical polymerization for reverse‐phase/ion‐exchange mixed‐mode chromatography

Published: Nov 9, 2017

Author(s): Chun Miao Bo, Chaozhan Wang, Yin Mao Wei

Journal: Journal of Separation Science

Abstract A novel approach that involved the grafting of diblock copolymer with two types of monomer onto substrate by sequential surface initiated‐atom transfer radical polymerization was proposed to prepare a mixed‐mode chromatographic stationary phase. The distinguishing feature of this method is that it can be applied in the preparation of various mixed‐mode stationary phases. In this study, a new reverse‐phase/ion‐exchange...

Read More thumbnail image: Preparation and evaluation of diblock copolymergrafted silica by sequential surface initiatedatom transfer radical polymerization for reversephaseionexchange mixedmode chromatography

Analysis of the plasma proteome using iTRAQ and TMT‐based Isobaric labeling

Published: Nov 9, 2017

Author(s): Robert Moulder, Santosh D. Bhosale, David R. Goodlett, Riitta Lahesmaa

Journal: Mass Spectrometry Reviews

Over the past decade, chemical labeling with isobaric tandem mass tags, such as isobaric tags for relative and absolute quantification reagents (iTRAQ) and tandem mass tag (TMT) reagents, has been employed in a wide range of different clinically orientated serum and plasma proteomics studies. In this review the scope of these works is presented with attention to the areas of research, methods employed and performance...

Read More thumbnail image: Analysis of the plasma proteome using iTRAQ and TMTbased Isobaric labeling

A tutorial in small molecule identification via electrospray ionization‐mass spectrometry: The practical art of structural elucidation

Published: Nov 9, 2017

Author(s): Thomas De Vijlder, Dirk Valkenborg, Filip Lemière, Edwin P. Romijn, Kris Laukens, Filip Cuyckens

Journal: Mass Spectrometry Reviews

The identification of unknown molecules has been one of the cornerstone applications of mass spectrometry for decades. This tutorial reviews the basics of the interpretation of electrospray ionization‐based MS and MS/MS spectra in order to identify small‐molecule analytes (typically below 2000 Da). Most of what is discussed in this tutorial also applies to other atmospheric pressure ionization methods like...

Read More thumbnail image: A tutorial in small molecule identification via electrospray ionizationmass spectrometry The practical art of structural elucidation

Simultaneous determination of usnic, diffractaic, evernic and barbatic acids in rat plasma by ultra‐high‐performance liquid chromatography–quadrupole exactive Orbitrap mass spectrometry and its application to pharmacokinetic studies

Published: Nov 9, 2017

Author(s): Hanxue Wang, Tao Yang, Xuemei Cheng, Sukfan Kwong, Chenghai Liu, Rui An, Guowen Li, Xinhong Wang, Changhong Wang

Journal: Biomedical Chromatography

Abstract Usnea longissima Ach. (Usnea) is used in pharmaceuticals, food and cosmetics. Evernic acid (EA), barbatic acid (BA), diffractaic acid (DA) and usnic acid (UA) are the most typical ingredients in U. longissima and exert a wide variety of biological functions. The study aimed to develop a sensitive method for simultaneous analysis of EA, BA, DA and UA in rat plasma and was applied to pharmacokinetic studies after consumption of UA and...

Read More thumbnail image: Simultaneous determination of usnic diffractaic evernic and barbatic acids in rat plasma by ultrahighperformance liquid chromatographyquadrupole exactive Orbitrap mass spectrometry and its application to pharmacokinetic studies

Ketamine and norketamine stability in whole blood at ambient and 4°C conditions

Published: Nov 9, 2017

Author(s): Benjamin Duy Tran, Ganesh S. Moorthy, Athena F. Zuppa

Journal: Biomedical Chromatography

Abstract A study was implemented to describe the pharmacokinetics (PK) of ketamine (K) and its metabolite norketamine (NK) in critically ill adults. Conducting studies in these subjects is hindered by the immediate need to process and freeze samples obtained in a busy intensive care setting. The ability to store unprocessed samples at room temperature for an extended time period would overcome this barrier. Stability and blood to...

Read More thumbnail image: Ketamine and norketamine stability in whole blood at ambient and 4C conditions

Raman study on the effects of annealing atmosphere of patterned graphene

Published: Nov 9, 2017

Author(s): Jangyup Son, Minkyung Choi, Jongill Hong, In‐Sang Yang

Journal: Journal of Raman Spectroscopy

Despite extensive research on graphene, there are still lacks of understanding the structural changes under harsh stress environments such as high current in uncontrolled atmosphere. Investigating the structural changes of graphene patterned into device at high temperature would be important as the electrical current path of graphene becomes narrower and thus stronger in heat dissipation. In this paper, we performed a comparative study of...

Read More thumbnail image: Raman study on the effects of annealing atmosphere of patterned graphene

High‐performance composite imprinted sensor based on the surface enhanced Raman scattering for selective detection of 2,6‐dichlorophenol in water

Published: Nov 9, 2017

Author(s): Hongji Li, Zirun Wang, Xiaonan Wang, Jiaqi Jiang, Jiahong Zheng, Yongsheng Yan, Chunxiang Li

Journal: Journal of Raman Spectroscopy

Abstract In this study, a novel detection method based on the technique of surface enhanced Raman scattering (SERS) was presented. Firstly, the homogeneous Ag particles were prepared and CdTe quantum dots were modified on the surface of Ag particles to synthesize the Ag/CdTe heterostructures as the SERS substrate. Then 2,6‐DCP was chosen as the template molecule and combined the technique of atom transfer radical polymerization to...

Read More thumbnail image: Highperformance composite imprinted sensor based on the surface enhanced Raman scattering for selective detection of 26dichlorophenol in water

Development of a quantitative method for the analysis of cocaine analogue impregnated into textiles by Raman spectroscopy

Published: Nov 9, 2017

Author(s): Linda Xiao, Rhiannon Alder, Megha Mehta, Nadine Krayem, Bianca Cavasinni, Sean Laracy, Shane Cameron, Shanlin Fu

Journal: Drug Testing and Analysis

Abstract Cocaine trafficking in the form of textile impregnation is routinely encountered as a concealment method. Raman spectroscopy has been a popular and successful testing method used for in situ screening of cocaine in textiles and other matrices. Quantitative analysis of cocaine in these matrices using Raman spectroscopy has not been reported to date. This study aimed to develop a simple Raman method for quantifying cocaine using atropine...

Read More thumbnail image: Development of a quantitative method for the analysis of cocaine analogue impregnated into textiles by Raman spectroscopy

Roadside drug testing: An evaluation of the Alere DDS ® 2 mobile test system

Published: Nov 9, 2017

Author(s): Timothy P. Rohrig, Christine M. Moore, Kimberly Stephens, Kelsey Cooper, Cynthia Coulter, Tyson Baird, Margaux Garnier, Samuel Miller, James Tuyay, Kei Osawa, Joshua Chou, Carson Nuss, Jeff Collier, Karen Cudlin Wittman

Journal: Drug Testing and Analysis

Abstract The number of drivers using drugs has increased over the last few years, and is likely to continue its upward trend. Testing drivers for alcohol use is routine and standardized, but the same is not true for the identification of driving under the influence of drugs (DUID). The Drug Evaluation and Classification Program (DECP) was developed to train police officers to recognize the signs and symptoms of recent drug use and...

Read More thumbnail image: Roadside drug testing An evaluation of the Alere DDS  2 mobile test system

Decrease of ethyl glucuronide concentrations in hair after exposure to chlorinated swimming pool water

Published: Nov 9, 2017

Author(s): Marc Luginbühl, Susanne Nussbaumer, Wolfgang Weinmann

Journal: Drug Testing and Analysis

Abstract The direct alcohol marker ethyl glucuronide (EtG) is widely used for the assessment of alcohol consumption behavior and abstinence monitoring by hair analysis. We investigated the influence of chlorinated swimming pool water on EtG concentrations in hair in comparison to deionized water (Milli‐Q) containing no chlorine. EtG concentrations were measured with a validated online solid‐phase extraction–liquid...

Read More thumbnail image: Decrease of ethyl glucuronide concentrations in hair after exposure to chlorinated swimming pool water

Identification of specific markers for amphetamine synthesised from the pre‐precursor APAAN following the Leuckart route and retrospective search for APAAN markers in profiling databases from Germany and the Netherlands

Published: Nov 9, 2017

Author(s): Frank M. Hauser, Thorsten Rößler, Janneke W. Hulshof, Diana Weigel, Ralf Zimmermann, Michael Pütz

Journal: Drug Testing and Analysis

Abstract α‐Phenylacetoacetonitrile (APAAN) is one of the most important pre‐precursors for amphetamine production in recent years. This assumption is based on seizure data but there is little analytical data available showing how much amphetamine really originated from APAAN. In this study, several syntheses of amphetamine following the Leuckart route were performed starting from different organic compounds including APAAN. The...

Read More thumbnail image: Identification of specific markers for amphetamine synthesised from the preprecursor APAAN following the Leuckart route and retrospective search for APAAN markers in profiling databases from Germany and the Netherlands

Structure‐based statistical modeling and analysis of peptide affinity and cross‐reactivity to human senile osteoporosis OSF SH3 domain

Published: Nov 9, 2017

Author(s): Wei Zhang, Biao Zhong, Yulin Zhan, Congfeng Luo

Journal: Journal of Chemometrics

Abstract Human osteoclast‐stimulating factor (OSF) induces osteoclast formation and bone resorption in senile osteoporosis by recruiting multiple signaling complexes with cognate interacting partners through its N‐terminal Src homology 3 (SH3) peptide‐recognition domain. The domain can recognize and bind to the polyproline regions of its partner proteins, rendering a broad ligand specificity and cross‐reactivity. Here, the...

Read More thumbnail image: Structurebased statistical modeling and analysis of peptide affinity and crossreactivity to human senile osteoporosis OSF SH3 domain

Quantitative structure‐property relationship modeling of small organic molecules for solar cells applications

Published: Nov 9, 2017

Author(s): Sara Tortorella, Filippo De Angelis, Gabriele Cruciani

Journal: Journal of Chemometrics

Abstract Despite the need of a reliable technology for solar energy harvesting, research on new materials for third generation photovoltaics is slowed down by the diffuse use of trial and error rather than rational material design approaches. The proposed study investigates the use of alternative strategies to material discovery inspired by drug design and molecular modeling. In particular, training set and test set (for validation purposes) ...

Read More thumbnail image: Quantitative structureproperty relationship modeling of small organic molecules for solar cells applications

Automated data mining of secondary ion mass spectrometry spectra

Published: Nov 9, 2017

Author(s): Nunzio Tuccitto

Journal: Journal of Chemometrics

Abstract Time of flight secondary ion mass spectrometry (ToF‐SIMS) allows the reliable analytical determination of organic and polymeric materials. Since a typical raw data may contain thousands of peaks, the amount of information to deal with is accordingly large, so that data reduction techniques become indispensable for extracting the most significant information from the given dataset. Here, the use of the wavelet‐principal...

Read More thumbnail image: Automated data mining of secondary ion mass spectrometry spectra

Blessing of randomness against the curse of dimensionality

Published: Nov 9, 2017

Author(s): Sergey Kucheryavskiy

Journal: Journal of Chemometrics

Modern hyperspectral images, especially acquired in remote sensing and from on‐field measurements, can easily contain from hundreds of thousands to several millions of pixels. This often leads to a quite long computational time when, eg, the images are decomposed by Principal Component Analysis (PCA) or similar algorithms. In this paper, we are going to show how randomization can tackle this problem. The main idea is described in detail...

Read More thumbnail image: Blessing of randomness against the curse of dimensionality

Chromatographic determination, decline dynamic and risk assessment of sulfoxaflor in Asian pear and oriental melon

Published: Nov 8, 2017

Author(s): Md. Humayun Kabir, A. M. Abd El‐Aty, Md. Musfiqur Rahman, Hyung Suk Chung, Han Sol Lee, Sung Woo Kim, Hee‐Ra Chang, Ho‐Chul Shin, Sung Shik Shin, Jae‐Han Shim

Journal: Biomedical Chromatography

Abstract The dissipation pattern of sulfoxaflor in Asian pear cultivated in an open field conditions and in oriental melon grown under plastic house conditions was each studied in two different locations. Residues in field‐treated samples were determined using liquid chromatography coupled with an ultraviolet detector and confirmed by liquid chromatography–tandem mass spectrometry. A calibration curve for sulfoxaflor was linear over...

Read More thumbnail image: Chromatographic determination decline dynamic and risk assessment of sulfoxaflor in Asian pear and oriental melon

Identification of absorbed constituents and in vivo metabolites in rats after oral administration of Physalis alkekengi var. franchetii by ultra‐high‐pressure liquid chromatography quadrupole time‐of‐flight mass spectrometry

Published: Nov 8, 2017

Author(s): Xinchi Feng, Xiaoguang Huo, Hongxia Liu, Liwei Chai, Liqin Ding, Feng Qiu

Journal: Biomedical Chromatography

Abstract The calyces of Physalis alkekengi var. franchetii (Chinese Lantern, JDL) are well‐known as traditional Chinese medicine owing to its various therapeutic effects. However, the bioactive constituents responsible for the pharmacological effects of JDL and their metabolites in vivo are still unclear to date. In this paper, an ultra‐high‐pressure liquid chromatography coupled with quadrupole time‐of‐flight mass spectrometry...

Read More thumbnail image: Identification of absorbed constituents and in vivo metabolites in rats after oral administration of Physalis alkekengi var_ franchetii by ultrahighpressure liquid chromatography quadrupole timeofflight mass spectrometry
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