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Baseline and interferent correction by the Tikhonov regularization framework for linear least squares modeling

Published: Nov 13, 2017

Author(s): Joakim Skogholt, Kristian Hovde Liland, Ulf Geir Indahl

Journal: Journal of Chemometrics

Abstract Spectroscopic data are usually perturbed by noise from various sources that should be removed prior to model calibration. After conducting a preprocessing step to eliminate unwanted multiplicative effects (effects that scale the pure signal in a multiplicative manner), we discuss how to correct a model for unwanted additive effects in the spectra. Our approach is described within the Tikhonov regularization (TR) framework...

Read More thumbnail image: Baseline and interferent correction by the Tikhonov regularization framework for linear least squares modeling

Dynamics of H 2 O ligands and ReO 4 anions at the phase transition in MnH 2 O 2 ReO 4 2 studied by complementary spectroscopic methods

Published: Nov 13, 2017

Author(s): Joanna Hetmańczyk, Łukasz Hetmańczyk

Journal: Journal of Raman Spectroscopy

Abstract The vibrational and reorientational motions of H2O ligands and ReO 4 − anions in high‐ and low‐temperature phases were investigated by means of Fourier transform far‐ and mid‐infrared and Raman light‐scattering spectroscopy and neutron scattering (inelastic/quasi‐elastic incoherent neutron scattering) methods. The ...

Read More thumbnail image: Dynamics of H 2 O ligands and ReO 4  anions at the phase transition in MnH 2 O 2 ReO 4  2 studied by complementary spectroscopic methods

Comparative Raman and visible near‐infrared spectroscopic studies of jarosite endmember mixtures and solid solutions relevant to Mars

Published: Nov 13, 2017

Author(s): Changqing Liu, Zongcheng Ling, Fengke Cao, Jian Chen

Journal: Journal of Raman Spectroscopy

The chemical, structural and spectral properties of hydrated sulfate minerals are essential for their potential identifications and better understanding of martian aqueous history. Jarosite is an indicator of wet and acidic conditions on Mars. However, whether jarosites exist as solid solution phases or physical mixtures of endmembers is still an open question. In this study, we focused on comparisons of spectral characteristics (X‐ray...

Read More thumbnail image: Comparative Raman and visible nearinfrared spectroscopic studies of jarosite endmember mixtures and solid solutions relevant to Mars

Range of therapeutic prothipendyl and prothipendyl sulfoxide concentrations in clinical blood samples

Published: Nov 13, 2017

Author(s): Michael Krämer, Peter Heese, Markus Banger, Burkhard Madea, Cornelius Hess

Journal: Drug Testing and Analysis

Abstract Due to a lack of reference blood concentrations in the literature, the forensic evaluation of prothipendyl findings in blood samples is difficult. Interpretations with regard to the assessment of blood concentrations as well as an estimation of the ingested prothipendyl amounts were often vague. To describe a concentration range in clinical samples, prothipendyl and prothipendyl sulfoxide concentrations were determined in...

Read More thumbnail image: Range of therapeutic prothipendyl and prothipendyl sulfoxide concentrations in clinical blood samples

High‐volume steroid isotopic standards developed as working standards for gas chromatography–combustion–isotope ratio mass spectrometry

Published: Nov 13, 2017

Author(s): Herbert J. Tobias, J. Thomas Brenna

Journal: Drug Testing and Analysis

Abstract High‐precision carbon isotope ratio analysis of urinary steroids by gas chromatography–combustion–isotope ratio mass spectrometry (GC–C–IRMS) is the official test to detect illicit doping of synthetic versions of endogenous steroids, such as testosterone. Our group created the first steroid isotopic standards (SIS) specifically for World Anti‐Doping Agency (WADA) accredited laboratories. The standards contain mixtures of...

Read More thumbnail image: Highvolume steroid isotopic standards developed as working standards for gas chromatographycombustionisotope ratio mass spectrometry

Emerging materials for sample preparation

Published: Nov 13, 2017

Author(s): Fernando Maya, Carlos Palomino Cabello, Milad Ghani, Gemma Turnes Palomino, Víctor Cerdà

Journal: Journal of Separation Science

Abstract This review provides an update on the implementation of emerging materials as sorbents for sample preparation in combination with chromatographic separation. We have focused on recent applications of metal–organic frameworks, layered double hydroxides, porous carbons obtained from polymers or biomass precursors, and silicates (clays and zeolites). The review is directed toward the strategies followed by the authors to...

Read More thumbnail image: Emerging materials for sample preparation

Number of theoretical plates achievable by a toroidal capillary electrophoresis system

Published: Nov 13, 2017

Author(s): Tarso B. Ledur Kist

Journal: Journal of Separation Science

Abstract The ability of a method and instrument to separate very similar compounds is related to the “plate number,” a number indicating performance. The resolution between two neighboring peaks is proportional to the square root of the plate number. Currently available commercial capillary electrophoresis instruments easily reach plate numbers of a few million. In the present work, a capillary electrophoresis system with a toroidal...

Read More thumbnail image: Number of theoretical plates achievable by a toroidal capillary electrophoresis system

Comparative study of cylindrical and parallel‐plate electrophoretic separations for the removal of ions and sub‐23 nm particles

Published: Nov 13, 2017

Author(s): Tongzhu Yu, Yixin Yang, Jianguo Liu, Huaqiao Gui, Jiaoshi Zhang, Yin Cheng, Wenyu Wang, Peng Du, Jie Wang, Huanqin Wang

Journal: Journal of Separation Science

Abstract Cylindrical and parallel‐plate electrophoretic separations for the removal of ions and sub‐23 nm particles were compared in this study. First, COMSOL Multiphysics® software was utilized to simulate the ion and particle trajectories inside both electrophoretic separations. The results show that ions and sub‐23 nm particles are removed simultaneously and that all particles can pass through both electrophoretic...

Read More thumbnail image: Comparative study of cylindrical and parallelplate electrophoretic separations for the removal of ions and sub23nm particles

Determination of lipid bilayer affinities and solvation characteristics by electrokinetic chromatography using polymer‐bound lipid bilayer nanodiscs

Published: Nov 13, 2017

Author(s): William M. Penny, Christopher P. Palmer

Journal: ELECTROPHORESIS

Abstract Styrene‐maleic acid polymer‐bound lipid bilayer nanodiscs have been investigated and characterized by electrokinetic chromatography. Linear solvation energy relationship analysis was employed to characterize the changes in solvation environment of nanodiscs of varied belt to lipid ratio, belt polymer chemistry and molecular weight, and lipid composition. Increases in the lipid to belt polymer ratio resulted in smaller, more...

Read More thumbnail image: Determination of lipid bilayer affinities and solvation characteristics by electrokinetic chromatography using polymerbound lipid bilayer nanodiscs

MS2 and Qβ bacteriophages reveal the contribution of surface hydrophobicity on the mobility of non‐enveloped icosahedral viruses in SDS‐based capillary zone electrophoresis

Published: Nov 13, 2017

Author(s): Guillaume Sautrey, Adrien Brié, Christophe Gantzer, Alain Walcarius

Journal: ELECTROPHORESIS

Abstract SDS is commonly employed as BGE additive in CZE analysis of non‐enveloped icosahedral viruses. But the way by which SDS interacts with the surface of such viruses remains to date poorly known, making complicate to understand their behavior during a run. In this article, two related bacteriophages, MS2 and Qβ, are used as model to investigate the migration mechanism of non‐enveloped icosahedral viruses in SDS‐based CZE. Both...

Read More thumbnail image: MS2 and Q bacteriophages reveal the contribution of surface hydrophobicity on the mobility of nonenveloped icosahedral viruses in SDSbased capillary zone electrophoresis

Simultaneous analysis by Quadrupole‐Orbitrap mass spectrometry and UHPLC‐MS/MS for the determination of sedative‐hypnotics and sleep inducers in adulterated products

Published: Nov 13, 2017

Author(s): Ji Hyun Lee, Han Na Park, Ji Yeon Choi, Nam Sook Kim, Hyung‐Joon Park, Seong Soo Park, Sun Young Baek

Journal: Journal of Separation Science

Abstract Adulterated products are continuously detected in society and cause problems. In this study, we developed and validated a method for determining synthetic sedative‐hypnotics and sleep inducers, including barbital, benzodiazepam, zolpidem, and first‐generation antihistamines, in adulterated products using Quadrupole‐Orbitrap mass spectrometry and ultrahigh performance liquid chromatography with tandem mass spectrometry. In...

Read More thumbnail image: Simultaneous analysis by QuadrupoleOrbitrap mass spectrometry and UHPLCMSMS for the determination of sedativehypnotics and sleep inducers in adulterated products

Magnetic molecularly imprinted polymers for recognition and enrichment of polysaccharides from seaweed

Published: Nov 13, 2017

Author(s): Guizhen Li, Kyung Ho Row

Journal: Journal of Separation Science

Abstract New magnetic molecularly imprinted polymers with two templates were fabricated for the recognition of polysaccharides (fucoidan and alginic acid) from seaweed by magnetic solid‐phase extraction, and the materials were modified by seven types of deep eutectic solvents. It was found that the deep eutectic solvents magnetic molecularly imprinted polymers showed stronger recognition and higher recoveries for fucoidan and...

Read More thumbnail image: Magnetic molecularly imprinted polymers for recognition and enrichment of polysaccharides from seaweed

Enantioseparation of nornicotine in tobacco by ultraperformance convergence chromatography with tandem mass spectrometry

Published: Nov 13, 2017

Author(s): Huimin Deng, Ying Wang, Zhaoyang Bian, Shanshan Liu, Ziyan Fan, Zhonghao Li, Fei Yang, Gangling Tang

Journal: Journal of Separation Science

Abstract Nornicotine, an alkaloid constituent of tobacco, is a precursor to the carcinogen N‐nitrosonornicotine that is produced during the curing and processing of tobacco. Accumulating evidence reveals that nornicotine enantiomers have different neurochemical and behavioral effects. In the present study, an accurate and rapid method was developed for the enantioseparation of (R)‐(+)‐nornicotine and (S)‐(−)‐nornicotine enantiomers in tobacco...

Read More thumbnail image: Enantioseparation of nornicotine in tobacco by ultraperformance convergence chromatography with tandem mass spectrometry

Free amino acids, biogenic amines, and ammonium profiling in tobacco from different geographical origins using microwave‐assisted extraction followed by ultra high performance liquid chromatography

Published: Nov 13, 2017

Author(s): Kai Cai, Zhangmin Xiang, Hongqin Li, Huina Zhao, Yechun Lin, Wenjie Pan, Bo Lei

Journal: Journal of Separation Science

Abstract This work describes a rapid, stable, and accurate method for determining the free amino acids, biogenic amines, and ammonium in tobacco. The target analytes were extracted with microwave‐assisted extraction and then derivatized with diethyl ethoxymethylenemalonate, followed by ultra high performance liquid chromatography analysis. The experimental design used to optimize the microwave‐assisted extraction conditions showed...

Read More thumbnail image: Free amino acids biogenic amines and ammonium profiling in tobacco from different geographical origins using microwaveassisted extraction followed by ultra high performance liquid chromatography

1 H NMRS of carnosine combined with 31 P NMRS to better characterize skeletal muscle pH dysregulation in Duchenne muscular dystrophy

Published: Nov 12, 2017

Author(s): Harmen Reyngoudt, Suna Turk, Pierre G. Carlier

Journal: NMR in Biomedicine

In recent years, quantitative nuclear magnetic resonance imaging and spectroscopy (NMRI and NMRS) have been used more systematically as outcome measures in natural history and clinical trial studies for Duchenne muscular dystrophy (DMD). Whereas most of these studies have emphasized the evaluation of the fat fraction as an assessment for disease severity, less focus has been placed on metabolic indices measured by NMRS. 31P NMRS in DMD...

Read More thumbnail image: 1 H NMRS of carnosine combined with 31 P NMRS to better characterize skeletal muscle pH dysregulation in Duchenne muscular dystrophy

Electro‐optic probe for real‐time assessments of RF electric field produced in an MRI scanner: Feasibility tests at 3 and 4.7 T

Published: Nov 12, 2017

Author(s): Isabelle Saniour, Gwenaël Gaborit, Anne‐Laure Perrier, Laurane Gillette, Guillaume Revillod, Raphaël Sablong, Lionel Duvillaret, Olivier Beuf

Journal: NMR in Biomedicine

During magnetic resonance imaging (MRI) examinations, the average specific absorption rate (SAR) of the whole body is calculated as an index of global energy deposition in biological tissue without taking into account the presence of metallic implants or conductive materials. However, this global SAR calculation is not sufficient to ensure patient safety and a local SAR measurement should be carried out. Several measurement techniques...

Read More thumbnail image: Electrooptic probe for realtime assessments of RF electric field produced in an MRI scanner Feasibility tests at 3 and 4_7 T

Sources of systematic error in proton density fat fraction (PDFF) quantification in the liver evaluated from magnitude images with different numbers of echoes

Published: Nov 12, 2017

Author(s): Mark Bydder, Gavin Hamilton, Ludovic Rochefort, Ajinkya Desai, Elhamy R. Heba, Rohit Loomba, Jeffrey B. Schwimmer, Nikolaus M. Szeverenyi, Claude B. Sirlin

Journal: NMR in Biomedicine

The purpose of this work was to investigate sources of bias in magnetic resonance imaging (MRI) liver fat quantification that lead to a dependence of the proton density fat fraction (PDFF) on the number of echoes. This was a retrospective analysis of liver MRI data from 463 subjects. The magnitude signal variation with TE from spoiled gradient echo images was curve fitted to estimate the PDFF using a model that included monoexponential...

Read More thumbnail image: Sources of systematic error in proton density fat fraction PDFF quantification in the liver evaluated from magnitude images with different numbers of echoes

Evaluation of renal metabolic response to partial ureteral obstruction with hyperpolarized 13 C MRI

Published: Nov 12, 2017

Author(s): David J. Niles, Jeremy W. Gordon, Gengwen Huang, Shannon Reese, Erin B. Adamson, Arjang Djamali, Sean B. Fain

Journal: NMR in Biomedicine

Hyperpolarized 13C magnetic resonance imaging (MRI) may be used to non‐invasively image the transport and chemical conversion of 13C–labeled compounds in vivo. In this study, we utilize hyperpolarized 13C MRI to evaluate metabolic markers in the kidneys longitudinally in a mouse model of partial unilateral ureteral obstruction (pUUO). Partial obstruction was surgically induced in the left ureter of nine adult mice, leaving the right ureter as a control. ...

Read More thumbnail image: Evaluation of renal metabolic response to partial ureteral obstruction with hyperpolarized 13 C MRI

Quantification of GABA, glutamate and glutamine in a single measurement at 3 T using GABA‐edited MEGA‐PRESS

Published: Nov 12, 2017

Author(s): Faezeh Sanaei Nezhad, Adriana Anton, Emilia Michou, JeYoung Jung, Laura M. Parkes, Stephen R. Williams

Journal: NMR in Biomedicine

γ‐Aminobutyric acid (GABA) and glutamate (Glu), major neurotransmitters in the brain, are recycled through glutamine (Gln). All three metabolites can be measured by magnetic resonance spectroscopy in vivo, although GABA measurement at 3 T requires an extra editing acquisition, such as Mescher–Garwood point‐resolved spectroscopy (MEGA‐PRESS). In a GABA‐edited MEGA‐PRESS spectrum, Glu and Gln co‐edit with GABA, providing the possibility to measure...

Read More thumbnail image: Quantification of GABA glutamate and glutamine in a single measurement at 3T using GABAedited MEGAPRESS

Mass spectrometry‐based metabolomics: Targeting the crosstalk between gut microbiota and brain in neurodegenerative disorders

Published: Nov 12, 2017

Author(s): Hemi Luan, Xian Wang, Zongwei Cai

Journal: Mass Spectrometry Reviews

Metabolomics seeks to take a “snapshot” in a time of the levels, activities, regulation and interactions of all small molecule metabolites in response to a biological system with genetic or environmental changes. The emerging development in mass spectrometry technologies has shown promise in the discovery and quantitation of neuroactive small molecule metabolites associated with gut microbiota and brain. Significant...

Read More thumbnail image: Mass spectrometrybased metabolomics Targeting the crosstalk between gut microbiota and brain in neurodegenerative disorders
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