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Use of split‐free nano‐liquid chromatography–mass spectrometry/high resolution mass spectrometry interface to improve the detection of α ‐cobratoxin in equine plasma for doping control

Published: Jan 25, 2018

Author(s): Ludovic Bailly‐Chouriberry, Patrice Garcia, Florence Cormant, Benoit Loup, Marie‐Agnès Popot, Yves Bonnaire

Journal: Drug Testing and Analysis

Abstract Cobra (Naja naja kaouthia) venom contains a toxin called α‐cobratoxin (α‐Cbtx) containing 71 amino acids (MW 7821 Da) with a reported analgesic power greater than morphine. In 2013, the first analytical method for the detection of α‐Cbtx in equine plasma was developed by Bailly‐Chouriberry et al, allowing the confirmation of the presence of α‐Cbtx at low concentrations (1–5 ng/mL or 130–640 fmol/mL) in plasma samples. To increase the method...

Read More thumbnail image: Use of splitfree nanoliquid chromatographymass spectrometryhigh resolution mass spectrometry interface to improve the detection of  cobratoxin in equine plasma for doping control

Probing the non‐native states of Cytochrome c with resonance Raman spectroscopy: A tool for investigating the structure–function relationship

Published: Jan 25, 2018

Author(s): Lisa Milazzo, Lorenzo Tognaccini, Barry D. Howes, Giulietta Smulevich

Journal: Journal of Raman Spectroscopy

Abstract Cytochrome c (Cyt c) is a single polypeptide chain hemoprotein located in the mitochondrial intermembrane space. Under physiological conditions, His18 and Met80 are the fifth and sixth axial ligands, respectively, of the heme iron. Cyt c plays important roles in the cell because it acts as an electron carrier in the respiratory chain and as a reactive oxygen species scavenger. Moreover, direct interaction with cardiolipin,...

Read More thumbnail image: Probing the nonnative states of Cytochrome c with resonance Raman spectroscopy A tool for investigating the structurefunction relationship

Magnetic resonance elastography of liver and spleen: Methods and applications

Published: Jan 25, 2018

Author(s): Philippe Garteiser, Sabrina Doblas, Bernard E. Van Beers

Journal: NMR in Biomedicine

The viscoelastic properties of the liver and spleen can be assessed with magnetic resonance elastography (MRE). Several actuators, MRI acquisition sequences and reconstruction algorithms have been proposed for this purpose. Reproducible results are obtained, especially when the examination is performed in standard conditions with the patient fasting. Accurate staging of liver fibrosis can be obtained by measuring liver stiffness or...

Read More thumbnail image: Magnetic resonance elastography of liver and spleen Methods and applications

A frequency‐localized recursive partial least squares ensemble for soft sensing

Published: Jan 25, 2018

Author(s): Dominic V. Poerio, Steven D. Brown

Journal: Journal of Chemometrics

Abstract We report the use of a frequency‐localized adaptive soft sensor ensemble using the wavelet coefficients of the responses from the physical sensors. The proposed method is based on building recursive, partial least squares soft sensor models on each of the wavelet coefficient matrices representing different frequency content of the signals from the physical sensors, combining the predictions from these models via static...

Read More thumbnail image: A frequencylocalized recursive partial least squares ensemble for soft sensing

Nonparametric algorithm for identification of outliers in environmental data

Published: Jan 25, 2018

Author(s): Martina Čampulová, Jaroslav Michálek, Pavel Mikuška, Drago Bokal

Journal: Journal of Chemometrics

Abstract Outliers that can significantly affect data analysis are frequently present in environmental data sets. Most methods suggested for the detection of outliers impose restrictions on the distribution of analysed variables. However, in many environmental areas, the observed variable is influenced by a lot of different factors and its distribution is often difficult to find or cannot be estimated. Therefore, an approach for the...

Read More thumbnail image: Nonparametric algorithm for identification of outliers in environmental data

Chemoinformatic design of amphiphilic molecules for methane hydrate inhibition

Published: Jan 25, 2018

Author(s): Pietro Di Profio, Valentino Canale, Francesca Marvulli, Romina Zappacosta, Antonella Fontana, Gabriella Siani, Raimondo Germani

Journal: Journal of Chemometrics

Abstract Cationic surfactants and other low molecular weight compounds are known to inhibit nucleation and agglomeration of methane hydrates. In particular, tetralkylammonium salts are kinetic hydrate inhibitors; ie, they reduce the rate of hydrate formation. This work relates to the in‐silico determination of structural features of molecules modulating methane hydrate formation, as found experimentally, and the prediction of novel...

Read More thumbnail image: Chemoinformatic design of amphiphilic molecules for methane hydrate inhibition

Variable selection and chemometric models for discriminating symptomatic gout based on a metabolic target analysis

Published: Jan 25, 2018

Author(s): XiaoMing Sun, Dong Pei, XinYi Huang, DuoLong Di, Yun Liu

Journal: Journal of Chemometrics

Abstract In clinical practice, uric acid is frequently used as a diagnostic criterion in gout. However, gout is commonly confused with other diseases, including rheumatoid arthritis, soft tissue joint injury, and hyperuricosuric calcium oxalate urolithiasis. Two new strategies—graphical index of separation and subwindow permutation analysis—were applied to understand the metabolic changes induced by gout. Metabolic target analysis...

Read More thumbnail image: Variable selection and chemometric models for discriminating symptomatic gout based on a metabolic target analysis

ROMANCE: A new software tool to improve data robustness and feature identification in CE‐MS metabolomics

Published: Jan 24, 2018

Author(s): Víctor González‐Ruiz, Yoric Gagnebin, Nicolas Drouin, Santiago Codesido, Serge Rudaz, Julie Schappler

Journal: ELECTROPHORESIS

Abstract The use of capillary electrophoresis coupled to mass spectrometry (CE‐MS) in metabolomics remains an oddity compared to the widely adopted use of liquid chromatography. This technique is traditionally regarded as lacking the reproducibility to adequately identify metabolites by their migration times. The major reason is the variability of the velocity of the background electrolyte, mainly coming from shifts in the magnitude...

Read More thumbnail image: ROMANCE A new software tool to improve data robustness and feature identification in CEMS metabolomics

Interpreting technical evidence from spectral imaging of paintings by Édouard Manet in the Courtauld Gallery

Published: Jan 23, 2018

Author(s): Silvia Rita Amato, Aviva Burnstock, Maureen Cross, Koen Janssens, Francesca Rosi, Laura Cartechini, Raffaella Fontana, Alice Dal Fovo, Marco Paolantoni, Chiara Grazia, Aldo Romani, Anne Michelin, Christine Andraud, Aurélie Tournié, Joris Dik

Journal: X-Ray Spectrometry

The paintings by Édouard Manet in The Courtauld Gallery Déjeuner sur l'herbe (1863–68), Marguerite de Conflans en Toilette de Bal (1870–1880), Banks of the Seine at Argenteuil (1874), and A Bar at the Folies–Bergère (1882) were investigated for the first time using a range of non‐invasive in situ analyses. The aims of the study were to investigate the painting techniques and materials used for this group of works and to critically ...

Read More thumbnail image: Interpreting technical evidence from spectral imaging of paintings by Edouard Manet in the Courtauld Gallery

Surface mass spectrometry as a new approach for the characterisation of coffee

Published: Jan 22, 2018

Author(s): Gustavo F. Trindade, Lucio L. F. S. Rosa, Elis M. Stori, Carla E. L. Dos Santos, John F. Watts

Journal: Surface and Interface Analysis

Coffee is the most widely traded tropical agricultural commodity in the world with global production for 2016 of over 151 million 60‐kg bags, according to the International Coffee Organization. Such popularity and its chemical complexity demand the development of analytical chemistry methodologies for the characterisation of different coffee compounds. This paper proposes the use of time‐of‐flight secondary ion mass spectrometry...

Read More thumbnail image: Surface mass spectrometry as a new approach for the characterisation of coffee

Electrophoretic large volume sample stacking for sensitive determination of the anti‐microbial agent pentamidine in rat plasma for pharmacological studies

Published: Jan 22, 2018

Author(s): Petr Tůma, Petr Heneberg, Šimon Vaculín, Dušan Koval

Journal: ELECTROPHORESIS

Abstract A sensitive capillary electrophoretic method with on‐line sample preconcentration by large volume sample stacking has been developed for determination of the anti‐microbial agent pentamidine. The separation is performed in a fused silica capillary coated with covalently bound hydroxypropyl cellulose, with an internal diameter of 50 μm and length of 31.5 cm; the background electrolyte was 100 mM acetic...

Read More thumbnail image: Electrophoretic large volume sample stacking for sensitive determination of the antimicrobial agent pentamidine in rat plasma for pharmacological studies

Optimization of pressurized liquid extraction by response surface methodology of Goji berry ( Lycium barbarum L .) phenolic bioactive compounds

Published: Jan 22, 2018

Author(s): Giusy Tripodo, Elena Ibáñez, Alejandro Cifuentes, Bienvenida Gilbert‐López, Chiara Fanali

Journal: ELECTROPHORESIS

Abstract Pressurized liquid extraction (PLE) has been used for the first time in this work to extract phenolic compounds from Goji berries according to a multilevel factorial design using response surface methodology. The global yield (% w/dw, weight/dry‐weight), total phenolic content (TPC), total flavonoid (TF) and antioxidant activity (determined via ABTS assay, expressed as TEAC value) were used as response variables to study...

Read More thumbnail image: Optimization of pressurized liquid extraction by response surface methodology of Goji berry  Lycium barbarum L _ phenolic bioactive compounds

What is the best ethanol‐water ratio for the extraction of antioxidants from rosemary? Impact of the solvent on yield, composition, and activity of the extracts

Published: Jan 22, 2018

Author(s): Magali Jacotet‐Navarro, Mickaël Laguerre, Anne‐Sylvie Fabiano‐Tixier, Mathieu Tenon, Nicolas Feuillère, Antoine Bily, Farid Chemat

Journal: ELECTROPHORESIS

Abstract Extracts rich in antioxidants, such as rosemary extracts, are currently obtained by extraction of the plant material using hydro‐alcoholic mixtures with high ethanol content. As this ratio is generally chosen by default and scarcely optimized, we intended to investigate the impact of the hydro‐alcoholic composition on extract characteristics such as extraction yield, composition profile in selected compounds, and...

Read More thumbnail image: What is the best ethanolwater ratio for the extraction of antioxidants from rosemary Impact of the solvent on yield composition and activity of the extracts

On the properties of residual dipolar coupling alignment tensors: Simulations illuminate how residual dipolar couplings depend on the relative orientations of the magnetic field, the director of the alignment phase and the bond vectors

Published: Jan 22, 2018

Author(s): Chris P. Lepper, Martin A.K. Williams, Patrick J.B. Edwards

Journal: Concepts in Magnetic Resonance Part A

Abstract The measurement of residual dipolar couplings (RDCs) exhibited by samples prepared in suitable alignment media can help in the elucidation of macromolecular structures. For any dipolar interactions that are not averaged to zero by molecular reorientations RDCs provide information about the possible orientations of the averaged interactions to the magnetic field. As such they contain information about the permitted relative...

Read More thumbnail image: On the properties of residual dipolar coupling alignment tensors Simulations illuminate how residual dipolar couplings depend on the relative orientations of the magnetic field the director of the alignment phase and the bond vectors

An improved design to capture magnetic microparticles for capillary electrophoresis based immobilized microenzyme reactors

Published: Jan 19, 2018

Author(s): Pranov Ramana, Jan Schejbal, Kristof Houthoofd, Johan Martens, Erwin Adams, Patrick Augustijns, Zdenĕk Glatz, Ann Schepdael

Journal: ELECTROPHORESIS

Abstract In this paper, we demonstrate the effectiveness of a new 3D printed magnet holder that enables capture of magnetic microparticles in commercially available capillary electrophoresis equipment with a liquid or air based coolant system. The design as well as the method to capture magnetic microparticles inside the capillary are discussed. This setup was tested at temperature and pH values suitable for performing enzymatic...

Read More thumbnail image: An improved design to capture magnetic microparticles for capillary electrophoresis based immobilized microenzyme reactors

Synthesis of boronate‐functionalized organic‐inorganic hybrid monolithic column for the separation of cis‐diol containing compounds at low pH

Published: Jan 19, 2018

Author(s): Heqing Zhao, Haixia Lyu, Wenfei Qin, Zenghong Xie

Journal: ELECTROPHORESIS

Abstract In this work, an organic‐inorganic hybrid boronate affinity monolithic column was prepared via “one‐pot” process using 4‐vinylphenylboronic acid as organic monomer and divinylbenzene as cross‐linker. The effects of reaction temperature, solvents and composition of organic monomers on the column properties (e.g. morphology, permeability, and mechanical stability) were investigated. A series of test compounds including small...

Read More thumbnail image: Synthesis of boronatefunctionalized organicinorganic hybrid monolithic column for the separation of cisdiol containing compounds at low pH

From micro‐ to macro‐structures in multiple sclerosis: what is the added value of diffusion imaging

Published: Jan 19, 2018

Author(s): Mara Cercignani, Claudia Gandini Wheeler‐Kingshott

Journal: NMR in Biomedicine

Diffusion imaging has been instrumental in understanding damage to the central nervous system as a result of its sensitivity to microstructural changes. Clinical applications of diffusion imaging have grown exponentially over the past couple of decades in many neurological and neurodegenerative diseases, such as multiple sclerosis (MS). For several reasons, MS has been extensively researched using advanced neuroimaging techniques, which...

Read More thumbnail image: From micro to macrostructures in multiple sclerosis what is the added value of diffusion imaging

From micro‐ to macro‐structures in multiple sclerosis: what is the added value of diffusion imaging

Published: Jan 19, 2018

Author(s): Mara Cercignani, Claudia Gandini Wheeler‐Kingshott

Journal: NMR in Biomedicine

Diffusion imaging has been instrumental in understanding damage to the central nervous system as a result of its sensitivity to microstructural changes. Clinical applications of diffusion imaging have grown exponentially over the past couple of decades in many neurological and neurodegenerative diseases, such as multiple sclerosis (MS). For several reasons, MS has been extensively researched using advanced neuroimaging techniques, which...

Read More thumbnail image: From micro to macrostructures in multiple sclerosis what is the added value of diffusion imaging

Diffusion tensor imaging MRI of sickle cell kidney disease: initial results and comparison with iron deposition

Published: Jan 19, 2018

Author(s): Shannon B. Donnola, Connie M. Piccone, Lan Lu, Joshua Batesole, Jane Little, Katherine M. Dell, Chris A. Flask

Journal: NMR in Biomedicine

Chronic kidney disease (CKD) occurs in over one‐third of patients with sickle cell disease (SCD) and can progress to end‐stage renal disease. Unfortunately, current clinical assessments of kidney function are insensitive to early‐stage CKD. Previous studies have shown that diffusion magnetic resonance imaging (MRI) can sensitively detect regional renal microstructural changes associated with early‐stage CKD. However, previous MRI studies...

Read More thumbnail image: Diffusion tensor imaging MRI of sickle cell kidney disease initial results and comparison with iron deposition

Viral Short ORFs and Their Possible Functions

Published: Jan 19, 2018

Author(s): Yaara Finkel, Noam Stern‐Ginossar, Michal Schwartz

Journal: PROTEOMICS

Abstract Definition of functional genomic elements is one of the greater challenges of the genomic era. Traditionally, putative short open reading frames (sORFs) coding for less than 100 amino acids were disregarded due to computational and experimental limitations; however, it has become clear over the past several years that translation of sORFs is pervasive and serves diverse functions. The development of ribosome profiling,...

Read More thumbnail image: Viral Short ORFs and Their Possible Functions
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