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Automatic Characterization of Lipids Using Charge Remote Fragmentation Ions and Peaks Characteristic of Fatty Acid Fragmentation From MALDI MS/MS Data
Ningombam Sanjib Meitei*(1); Arun Apte(2); Dietmar Waidelich(3); Fadi Abdi(4); Matthias Glueckmann(3)

Automated identification of lipids using CRF ions and high energy MS/MS fragment ions and novel software.

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Integrated platform including automated bligh and dyer extraction and dual-column
Emmanuel Varesio, Guenter Boehm, Sandra Jahn, Renzo Picenoni, Gérard Hopfgartner

• Automated Bligh and Dyer extraction for metabolomic studies.
• Dual-column UHPLC setup for the analysis of the polar and lipidic fractions.
• Alternating acidic and basic mobile phase for the separation of the polar fraction.
• Identification of unknown compounds by SWATH HR MS2 spectra acquisition.

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Deciphering Regulatory Mechanisms in M. xanthus Using Isotopic Ratio Outlier Analysis (IROA) for Metabolome-wide Quantitation
Daniel Krug 1,2, Carsten Volz 1, Aiko Barsch 3, Chris Beecher 4, Felice de Jong 4, Rolf Müller 1,2

Comprehensive study of regulation in myxobacteria with an untargeted metabolomics setup using Isotopic Ratio Outlier Analysis (IROA) and UHR-Q-TOF

Reliable relative quantitation of known and unknown metabolites from a myxobacterial mutant strain in response to induction of the transcriptional antirepressor taA

Compound identification facilitated by the use of ultra-high resolution MS and the knowledge of the number of carbons in each molecule due to IROA

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Identification and classification of antifouling compounds secreted by anti MIC microorganisms. A metabolomic analysis.
Albillos SM; Balaña-Fouce R; Montero O; Barreiro-Mendez C; Blas-Galindo E; Barros-García R; Guedella-Bustamante E; Ullán RV

BIOCORIN project, aims to develop a green alternative to the coatings and solutions used up to date for MIC corrosion control. Some of the results of this project are presented here, with the identification of several relevant antifouling compounds secreted by environmentally isolated anti-MIC strains of microorganisms via a metabolomic approach.

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Rapid Identification of Microorganisms by Touch Spray and Paper Spray Ambient Ionization
Ahmed M. Hamid, Alan K. Jarmusch, Valentina Pirro and R. Graham Cooks

The rapid and accurate identification of microorganisms is necessary in order to improve public health. Molecular-based identification allows for rapid patient treatment and provides more accurate diagnoses, two crucial aspects for successful treatment, yet a great challenge. In this work PS-MS, an existing ambient method, and TS-MS, a newly developed technique, are being utilized in the rapid discrimination of microorganisms (<2 min).

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Molecular Dynamics Simulation Study of Pulmonary Surfactant Interacting With Nanoparticles
Syed Kashif Zafar, Syed Tarique Moin and Zaheer-ul-Haq

MD simulation studies using NAMD of lipid bilayers supported on alpha-quartz (nanoparticles) and kaolinite with explicit water molecules will be presented to understand the physiochemical effects of nanoparticles on pulmonary surfactant.

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Transforming Analytical Data into Knowledge with Software for Metabolite Studies
Tara Sinclair, Graham A. McGibbon and Susan Ling

ACD/Labs has been developing specialized software for chemical and pharmaceutical research for over 16 years. Their expertise includes multi-technique, multi-instrument data handling, knowledge management of analytical and separations data, chemical drawing, and prediction software for a range of chemical properties as well as spectra and chromatograms.

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QSAR Model of Regioselectivity of Metabolism in Human Liver Microsomes: Development, Validation, Comparison and Adaptation to Novel Compounds
Justas Dapkunas, Andrius Sazonovas and Pranas Japertas

Analytical identification of metabolites for a drug candidate is usually a time consuming and low-throughput task which is performed only in late drug development phases. Therefore the ability to predict possible sites of human liver microsomal metabolism using in silico techniques would be highly beneficial for any medicinal chemist.

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In silico Identification of Metabolic Soft Spots: Case Study Using ACD/ADME Suite Software
Justas Dapkunas, Andrius Sazonovas, Remigijus Didziapetris and Pranas Japertas

Metabolic stability, determined in liver microsomes, is one of the primary assays used in early drug discovery. A key factor limiting compound half-life is the cytochrome P450 mediated metabolism. High clearance by these enzymes implies a higher and more frequent dosing as well as poses a risk for individual variations in exposure.

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Showing Results 11 - 20 of 66
Scientific News
New Metabolic Biomarkers Predict Future Cardiovascular Diseases
Scientists of the Helmholtz Zentrum München contributed to the analysis of the biomarkers.
Metabolic Mystery Solved, Lending Insight Into Lafora Disease
Scientists at the University of Kentucky College of Medicine have determined how an enzyme essential for energy metabolism functions, solving a mystery eluding molecular biologists for decades.
First Major Analysis Of Human Protein Atlas Published
A research article published in Science presents the first major analysis based on the Human Protein Atlas, including a detailed picture of the proteins that are linked to cancer, the number of proteins present in the bloodstream, and the targets for all approved drugs on the market.
Chestnuts Roasting On An Open Fire
ORNL work with scientists funded by The American Chestnut Foundation confirms increased blight-resistance of former forest giant.
Metabolomics Data Normalization with EigenMS
In this study, a singular value decomposition-based method, called EigenMS, for normalization of metabolomics data was tested.
Circadian Variation Of The Human Metabolome
Real-time breath analysis was used to study circadian metabolism.
Discovery Links Shift In Metabolism To Stem Cell Renewal
Mouse cells exposed to the metabolite alpha-ketoglutarate became more likely to renew themselves.
Bridging Quantitative Analysis and Untargeted Metabolomics
Untargeted metabolomics has become a popular tool in metabolite biomarker discovery and in the evaluation of metabolic pathway changes associated with disease.
Light-activated Drug Could Reduce Side Effects of Diabetes Medication
Scientists have created a drug for type 2 diabetes that is switched on by blue light, which they hope will improve treatment of the disease.
Getting Metabolism Right
Analysis of 89 models of metabolic processes finds flaws in 44 of them — but suggests corrections.
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