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Return of the lysergamides. Part III: Analytical characterization of N 6 ‐ethyl‐6‐norlysergic acid diethylamide (ETH‐LAD) and 1‐propionyl ETH‐LAD (1P–ETH‐LAD)

Published: May 10, 2017

Author(s): Simon D. Brandt, Pierce V. Kavanagh, Folker Westphal, Simon P. Elliott, Jason Wallach, Alexander Stratford, David E. Nichols, Adam L. Halberstadt

Journal: Drug Testing and Analysis

The psychoactive properties of lysergic acid diethylamide (LSD) have fascinated scientists across disciplines and the exploration of other analogues and derivatives has been motivated by deepening the understanding of ligand‐receptor interactions at the molecular level as well as by the search for new therapeutics. Several LSD congeners have appeared on the new psychoactive substances (NPS) market in the form of blotters or powders....

Read More thumbnail image: Return of the lysergamides_ Part III Analytical characterization of N 6 ethyl6norlysergic acid diethylamide ETHLAD and 1propionyl ETHLAD 1PETHLAD

Ethanol concentration in 56 refillable electronic cigarettes liquid formulations determined by headspace gas chromatography with flame ionization detector (HS‐GC‐FID)

Published: May 10, 2017

Author(s): Justin L. Poklis, Carl E. Wolf, Michelle R. Peace

Journal: Drug Testing and Analysis

Personal battery‐powered vaporizers or electronic cigarettes were developed as an alternative to traditional cigarettes. The modern electronic cigarettes were patented in 2004 by Hon Lik in China. In May 2016, the US Food and Drug Administration (FDA) imposed regulatory statutes on e‐cigarettes and their liquid formulations (e‐liquids); prior to that, they were unregulated. E‐liquids are typically composed of propylene glycol and/or...

Read More thumbnail image: Ethanol concentration in 56 refillable electronic cigarettes liquid formulations determined by headspace gas chromatography with flame ionization detector HSGCFID

Statistical molecular identification of kinase inhibitors to disrupt c‐Jun N‐terminal protein kinase involved in paraquat‐mediated toxicological effects

Published: May 10, 2017

Author(s): Yu‐Ping Yang, Yu‐Mei Jin, Zhi‐Yuan Zhu

Journal: Journal of Chemometrics

Paraquat is a toxic chemical that is widely used as an herbicide (plant killer), primarily for weed and grass control. Recently, kinase inhibitors have shown great potential against paraquat‐mediated toxicological effects and, specifically, the c‐Jun N‐terminal protein kinase (JNK) was found as a new and promising target for relieving the paraquat toxicity. Here, we developed a statistical molecular identification protocol that...

Read More thumbnail image: Statistical molecular identification of kinase inhibitors to disrupt cJun Nterminal protein kinase involved in paraquatmediated toxicological effects

CO 2 ‐bearing fluid inclusions associated with diamonds in zircon from the UHP Kokchetav gneisses

Published: May 4, 2017

Author(s): Anastasia O. Mikhno, Kira A. Musiyachenko, Olga V. Shchepetova, Andrey V. Korsakov, Sergey V. Rashchenko

Journal: Journal of Raman Spectroscopy

CO2‐bearing fluid inclusions coexisting with diamonds were identified in zircons from diamondiferous gneiss in the Kokchetav Massif. This discovery provides evidence for the presence of CO2 in UHP fluids and diamond formation in moderately oxidized conditions in the Kokchetav gneiss. Fluid and multiphase solid inclusions coexisting in zircons represent immiscible melt and fluid captured close to the peak metamorphic conditions for the...

Read More thumbnail image: CO 2 bearing fluid inclusions associated with diamonds in zircon from the UHP Kokchetav gneisses

Computers in mass spectrometry

Published: Apr 28, 2017

Author(s):

Journal: Mass Spectrometry Reviews

Read More thumbnail image: Computers in mass spectrometry

Identification of small molecules using accurate mass MS/MS search

Published: Apr 24, 2017

Author(s): Tobias Kind, Hiroshi Tsugawa, Tomas Cajka, Yan Ma, Zijuan Lai, Sajjan S. Mehta, Gert Wohlgemuth, Dinesh Kumar Barupal, Megan R. Showalter, Masanori Arita, Oliver Fiehn

Journal: Mass Spectrometry Reviews

Tandem mass spectral library search (MS/MS) is the fastest way to correctly annotate MS/MS spectra from screening small molecules in fields such as environmental analysis, drug screening, lipid analysis, and metabolomics. The confidence in MS/MS‐based annotation of chemical structures is impacted by instrumental settings and requirements, data acquisition modes including data‐dependent and data‐independent methods,...

Read More thumbnail image: Identification of small molecules using accurate mass MSMS search

Pressure dependence of peak positions half widths and peak intensities of methane Raman bands 2 2 4 1 3 and 2 2 _

Published: Apr 18, 2017

Author(s): Dmitry V. Petrov

Journal: Journal of Raman Spectroscopy

Results of investigation of changing peak positions, half widths, and peak intensities of Q‐branches of the ν2, 2ν4, ν1, ν3, and 2ν2 methane Raman bands are presented at pressures in the range 1–55 bar and а temperature of 298 K. The peak position of the ν2 band remains practically unchanged, and peak positions of all other bands, by analogy with the ν1 band, are shifted toward lower wavenumbers with pressure increase. It is demonstrated that the peak...

Read More thumbnail image: Pressure dependence of peak positions half widths and peak intensities of methane Raman bands   2  2  4   1   3  and 2  2 _

High‐pressure Raman study of nyerereite from Oldoinyo Lengai

Published: Apr 17, 2017

Author(s): Sergey V. Rashchenko, Sergey V. Goryainov, Alexander V. Romanenko, Alexander V. Golovin, Andrey V. Korsakov, Bertrand N. Moine, Anastasia O. Mikhno

Journal: Journal of Raman Spectroscopy

A rare sodium carbonate nyerereite, (Na,K)2Ca(CO3)2, first found in unique natrocarbonatite lava of Oldoinyo Lengai volcano, also attracted a lot of attention as an inclusion phase in mantle minerals formed in the course of deep carbonatite magmatism. We measured the evolution of nyerereite Raman spectra under quasi‐hydrostatic compression up to 6.4 GPa using a diamond anvil cell. The ν4(CO32−) band (710 cm−1 at ambient pressure) and...

Read More thumbnail image: Highpressure Raman study of nyerereite from Oldoinyo Lengai

High‐pressure Raman spectroscopy of Ca(Mg,Co)Si 2 O 6 and Ca(Mg,Co)Ge 2 O 6 clinopyroxenes

Published: Apr 17, 2017

Author(s): M. Tribaudino, I. Aliatis, D. Bersani, G. D. Gatta, E. Lambruschi, L. Mantovani, G. Redhammer, P. P. Lottici

Journal: Journal of Raman Spectroscopy

In situ high‐pressure Raman spectra were collected on four pyroxenes, with composition CaCoSi2O6, CaMgSi2O6, CaCoGe2O6 and CaMgGe2O6, up to P = 7.6 and 8.3 GPa for silicates and germanates, respectively. The peak wavenumbers υi increase almost linearly with pressure; the slope dυi/dP is more pronounced for the modes at higher wavenumbers, and higher in germanates than in silicates. No phase transition or change in the compressional behaviour was...

Read More thumbnail image: Highpressure Raman spectroscopy of CaMgCoSi 2 O 6 and CaMgCoGe 2 O 6 clinopyroxenes

Increasing the linear dynamic range in LC–MS: is it valid to use a less abundant isotopologue?

Published: Apr 17, 2017

Author(s): Stephen Trobbiani, Peter Stockham, Timothy Scott

Journal: Drug Testing and Analysis

Liquid chromatography‐mass spectrometry (LC–MS) has quickly become the analytical method of choice in forensic toxicology laboratories due to its ability to detect a very wide range of compounds in a single analysis. One of the major limitations of LC–MS however, is a relatively limited linear dynamic range for quantitation. A new approach to combating this problem is to use the [+1M + H]+ isotope mass peak for quantitation,...

Read More thumbnail image: Increasing the linear dynamic range in LCMS is it valid to use a less abundant isotopologue

Spectral restoration method for spatial heterodyne Raman spectrometer

Published: Apr 12, 2017

Author(s): Guangxiao Hu, Wei Xiong, Haiyan Luo, Hailiang Shi, Zhiwei Li, Jing Shen, Xuejing Fang, Biao Xu

Journal: Journal of Raman Spectroscopy

Spatial heterodyne Raman spectrometer (SHRS) is a new developing spectrometer to detect Raman spectra with many advantages over traditional instruments. Several research teams have demonstrated the detection ability of SHRS by experiments and theoretical estimation. However, there still lack descriptions of the spectral restoration method for SHRS. The article provides a spectral restoration method made of two parts, processing method for...

Read More thumbnail image: Spectral restoration method for spatial heterodyne Raman spectrometer

Analysis of drugs of abuse in Cerumen ‐ correlation of postmortem analysis results with those for blood, urine and hair

Published: Apr 12, 2017

Author(s): Sylvia I. Meier, Sarah C. Koelzer, Manfred Schubert‐Zsilavecz, Stefan W. Toennes

Journal: Drug Testing and Analysis

The evaluation of drug and alcohol abuse is a major subject of forensic toxicology. Assessment of drug abstinence currently requires the analysis of urine or hair. In the present study cerumen, a mixture of sebum and sweat, was tested as an alternative. Postmortem samples (blood, urine, hair and cerumen from 38 corpses) were analyzed using liquid chromatography and gas chromatography, each coupled to mass spectrometry...

Read More thumbnail image: Analysis of drugs of abuse in Cerumen  correlation of postmortem analysis results with those for blood urine and hair

Raman spectra of nyerereite, gregoryite, and synthetic pure N a 2 C a( CO 3 ) 2 : diversity and application for the study micro inclusions

Published: Apr 12, 2017

Author(s): A. V. Golovin, A. V. Korsakov, P. N. Gavryushkin, A. N. Zaitsev, V. G. Thomas, B. N. Moine

Journal: Journal of Raman Spectroscopy

In this study, we present Raman spectra of pure synthetic hydrothermal orthorhombic Na2Ca(CO3)2 carbonate together with naturally occurring orthorhombic nyerereite (Na,K)2Ca(CO3)2 and hexagonal gregoryite (Na,K,Cax)2‐x(CO3) from Oldoinyo Lengai natrocarbonatites (Tanzania) to show the diversity of spectra and permit the use of Raman spectroscopy to identify these minerals in small inclusions. Synthetic orthorhombic Na2Ca(CO3)2 carbonate has only one type of...

Read More thumbnail image: Raman spectra of nyerereite gregoryite and synthetic pure N a 2 C a CO 3  2  diversity and application for the study micro inclusions

Sample clean‐up strategies for ESI mass spectrometry applications in bottom‐up proteomics: Trends from 2012 to 2016

Published: Apr 12, 2017

Author(s): Ria Marni Tubaon, Paul R. Haddad, Joselito P. Quirino

Journal: PROTEOMICS

Bottom‐up proteomics is a mass spectrometric (MS)‐based approach for the characterization of peptides obtained from in‐solution protein digestion. MS is favored over other methods for peptide and protein analysis because of its better sensitivity and high throughput. Inorganic ions and surfactants present in the sample or produced during tryptic digestion are detrimental in MS analysis and affect the proteome data, thus sample preparation...

Read More thumbnail image: Sample cleanup strategies for ESI mass spectrometry applications in bottomup proteomics Trends from 2012 to 2016

Combined control of aluminum bath composition by X‐ray diffraction and X‐ray fluorescence analysis

Published: Apr 11, 2017

Author(s): Oksana Piksina, Eugene Andruschenko, Petr Dubinin, Sergey Kirik, Sergey Ruzhnikov, Alexandr Samoilo, Igor Yakimov, Alexandr Zaloga

Journal: X-Ray Spectrometry

The present paper provides a combined application of X‐ray diffraction (XRD) and X‐ray fluorescence (XRF) methods in process control for the analysis of aluminum baths of different compositions. Developed approaches to the combined calibration XRD and XRF methods, independent calibration XRF techniques and to the full‐profile automated Rietveld analysis of a bath composition are described. We established...

Read More thumbnail image: Combined control of aluminum bath composition by Xray diffraction and Xray fluorescence analysis

The O‐PLS methodology for orthogonal signal correction—is it correcting or confusing?

Published: Apr 11, 2017

Author(s): Ulf G. Indahl

Journal: Journal of Chemometrics

The separation of predictive and nonpredictive (or orthogonal) information in linear regression problems is considered to be an important issue in chemometrics. Approaches including net analyte preprocessing methods and various orthogonal signal correction (OSC) methods have been studied in a considerable number of publications. In the present paper, we focus on the simplest single response versions of some of the early OSC approaches...

Read More thumbnail image: The OPLS methodology for orthogonal signal correctionis it correcting or confusing

Identification of inorganic and organic inclusions in the subglacial antarctic Lake Vostok ice with Raman spectroscopy

Published: Apr 11, 2017

Author(s): U. Böttger, S. A. Bulat, F. Hanke, S. G. Pavlov, M. Greiner‐Bär, H.‐W. Hübers

Journal: Journal of Raman Spectroscopy

The investigation of inclusions entrapped into the accretion ice of the subglacial Lake Vostok in Antarctica gives an insight into former times of the Antarctic history. Terrestrial (of biological and geologically mineralogical origin) as well as extraterrestrial (meteorites) materials are hermetically embedded in the Vostok ice core and provide information about the conditions and events on Earth existed/occurred during last million...

Read More thumbnail image: Identification of inorganic and organic inclusions in the subglacial antarctic Lake Vostok ice with Raman spectroscopy

Raman microspectrometric study of pigments in melanized fungi from the hyperarid Atacama desert gypsum crust

Published: Apr 11, 2017

Author(s): Adam Culka, Jan Jehlička, Carmen Ascaso, Octavio Artieda, Cristina M. Casero, Jacek Wierzchos

Journal: Journal of Raman Spectroscopy

The Atacama desert is amongst the oldest and driest deserts in the world, and its hyperarid core is described as ‘the most barren region imaginable’. In this study, we describe for the first time the endolithic microbial communities composed by eukaryotic microorganisms, such as melanized fungi and algae, colonizing the interior of gypsum crusts collected in the hyperarid zone of the Atacama desert. Melanin pigments present in fungi cell...

Read More thumbnail image: Raman microspectrometric study of pigments in melanized fungi from the hyperarid Atacama desert gypsum crust

Geochemical study of the N orthwest A frica 6148 M artian meteorite and its terrestrial weathering processes

Published: Apr 11, 2017

Author(s): Imanol Torre‐Fdez, Julene Aramendia, Leticia Gomez‐Nubla, Kepa Castro, Juan M. Madariaga

Journal: Journal of Raman Spectroscopy

The number of studies of Mars geology through the geochemical analysis of Martian meteorites has been increasing in the last years because of the amount of information that can be obtained about the planet. In this study, a Martian meteorite, the Northwest Africa 6148 nakhlite, has been analysed and characterised, as there were few studies about it. After analysing it by Raman spectroscopy and Scanning Electron Microscope–Energy...

Read More thumbnail image: Geochemical study of the N orthwest A frica 6148 M artian meteorite and its terrestrial weathering processes

Comparison of Raman ‐active crystals as a narrowband probe light source for picosecond three‐color vibrational CARS thermometry

Published: Apr 11, 2017

Author(s): Christian Meißner, Johannes W. Tröger, Dimitrii N. Kozlov, Frank Beyrau, Thomas Seeger

Journal: Journal of Raman Spectroscopy

The feasibility of N2‐based vibrational three‐color coherent anti‐Stokes Raman scattering (CARS) thermometry employing narrowband stimulated Raman scattering (SRS) of a picosecond pump laser pulse in a Raman‐active crystal to provide the wavelength‐shifted probe radiation has been investigated. This shift of the probe beam wavelength is aimed to enable temperature measurements in sooting flames by using the established technique of N2...

Read More thumbnail image: Comparison of Raman active crystals as a narrowband probe light source for picosecond threecolor vibrational CARS thermometry
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