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Potential serum biomarkers associated with mild and severe leptospirosis infection: A cohort study in the Malaysian population

19.05.2017 | Tan Xue Ting, Fairuz binti Amran, Ravindran Thayan, Norazah Ahmad, Roslinda Jaafar, Rahimah Haron, Rafidah Abdullah, ..., ELECTROPHORESIS, 2017

Leptospirosis is an emerging zoonotic infectious disease in Malaysia. The symptoms of leptospirosis vary from mild non‐specific flu‐like illness to a severe condition which is usually associated with serious complication and fatality. To study the protein expression profile of mild and severe ...


Characterizing the Chemical Space of ERK2 Kinase Inhibitors Using Descriptors Computed from Molecular Dynamics Trajectories

19.05.2017 | Jeremy Ash; Denis Fourches, Journal of Chemical Information and Modeling, 2017

Quantitative Structure–Activity Relationship (QSAR) models typically rely on 2D and 3D molecular descriptors to characterize chemicals and forecast their experimental activities. Previously, we showed that even the most reliable 2D QSAR models and structure-based 3D molecular docking techniques ...


Development of a Web-Enabled SVR-Based Machine Learning Platform and its Application on Modeling Transgene Expression Activity of Aminoglycoside-Derived Polycations

18.05.2017 | Zhen, Zhuo; Potta, Thrimoorthy; A. Lanzillo, Nicholas; Rege, Kaushal; M. Breneman, Curt, Combinatorial Chemistry, 2017

Abstract: Objective: Support Vector Regression (SVR) has become increasingly popular in cheminformatics modeling. As a result, SVR-based machine learning algorithms, including Fuzzy-SVR and Least Square-SVR (LS-SVR) have been developed and applied in various research areas. However, at ...


Effects of H2O and HCl on Particulate Matter Reduction by Kaolin under Oxy-coal Combustion

17.05.2017 | Dong Chen; Xiaowei Liu; Chao Wang; Yishu Xu; Wei Sun; Jiang Cui; Yu Zhang; Minghou Xu, Energy & Fuels, 2017

Little work has been performed on the effects of H2O and HCl to particulate matter (PM) reduction by kaolin under oxy-coal combustion. To determine the effect mechanism, a combustion experiment of pulverized coal mixed with kaolin was performed in a drop tube furnace. First, a low-pressure ...


OpenMSI Arrayed Analysis Toolkit: Analyzing Spatially Defined Samples Using Mass Spectrometry Imaging

15.05.2017 | Markus de Raad; Tristan de Rond; Oliver Rübel; Jay D. Keasling; Trent R. Northen; Benjamin P. Bowen, Analytical Chemistry, 2017

Mass spectrometry imaging (MSI) has primarily been applied in localizing biomolecules within biological matrices. Although well-suited, the application of MSI for comparing thousands of spatially defined spotted samples has been limited. One reason for this is a lack of suitable and accessible ...


Compound Annotation in LC‐HRMS‐based Metabolomics: Robust Adduct Ion Determination as a Prerequisite to Structure Prediction in Electrospray Ionization Mass Spectra

12.05.2017 | Carsten Jaeger, Michaël Méret, Clemens A. Schmitt, Jan Lisec, Rapid Communications in Mass Spectrometry, 2017

Abstract Rationale A bottleneck in metabolic profiling of complex biological extracts is confident, non‐supervised annotation of ideally all contained, chemically highly diverse small molecules. Recent computational strategies combining sum formula prediction with in silico fragmentation ...


Untargeted Metabolomic Analysis of Capsicum spp. by GC–MS

12.05.2017 | Bianca Camargo Aranha, Jessica Fernanda Hoffmann, Rosa Lia Barbieri, Cesar Valmor Rombaldi, Fábio Clasen Chaves, Phytochemical Analysis, 2017

Abstract Introduction In order to conserve the biodiversity of Capsicum species and find genotypes with potential to be utilised commercially, Embrapa Clima Temperado maintains an active germplasm collection (AGC) that requires characterisation, enabling genotype selection and support for ...


Lipostar, a Comprehensive Platform-Neutral Cheminformatics Tool for Lipidomics

12.05.2017 | Laura Goracci; Sara Tortorella; Paolo Tiberi; Roberto Maria Pellegrino; Alessandra Di Veroli; Aurora Valeri; Gabriel ..., Analytical Chemistry, 2017

To date, the main limitations for LC-MS-based untargeted lipidomics reside in the lack of adequate computational and cheminformatics tools that are able to support the analysis of several thousands of species from biological samples, enabling data mining and automating lipid identification and ...


Rapid identification and global characterization of multiple constituents from the essential oil of Cortex Dictamni based on GC–MS

11.05.2017 | Weiyu Zhai, Jianhua Liu, Qi Liu, Yumei Wang, Dezhu Yang, Journal of Separation Science, 2017

The root of Dictamnus dasycarpus Turcz., also known as Cortex Dictamni, is a Chinese herbal medicine commonly used in the treatment of inflammation, microbial infection, cancer and other diseases in China for thousands of years. Recently, the essential oil of Cortex Dictamni has been widely ...


TERMITE‐An R script for fast reduction of LA‐ICPMS data and its application to trace element measurements

10.05.2017 | Simon A. Mischel, Regina Mertz‐Kraus, Klaus Peter Jochum, Denis Scholz, Rapid Communications in Mass Spectrometry, 2017

ABSTRACT Rationale High spatial resolution Laser Ablation Inductively Coupled Plasma Mass Spectrometry (LA‐ICPMS) determination of trace element concentrations is of great interest for geological and environmental studies. Data reduction is a very important aspect of LA‐ICP‐MS, and several ...


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