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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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Utilization of Hydrogen Carrier Gas on a High Resolution GC-TOFMS System: An Application Compendium
Joe Binkley, David Alonso

GC-HRT methods utilizing hydrogen carrier gas were developed for analysis of representative specialty chemical, forensic, and metabolomic markets.

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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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Scientific News
Toxin from Salmonid Fish has Potential to Treat Cancer
Researchers from the University of Freiburg decode molecular mechanism of fish pathogen.
Researchers Find Key Player in Diabetic Kidney Disease Through Power of Metabolomics
Discovery could lead to new and better diagnostic marker for chronic kidney disease.
Can Cell Cycle Protein Prevent or Kill Breast Cancer Tumors?
An MD Anderson study has shown the potential of a simple molecule involved in cancer metabolism as a powerful therapeutic.
Study Reveals Improved Way to Interpret High-Throughput Biological Data
A recent study has revealed a novel workflow, identifying associations between molecules to provide insights into cellular metabolism and gene expression in complex biological systems.
Optical 'Dog's Nose' Developed to Detect Cancer, Other Diseases
Researchers are using optical spectroscopy to develop a quick, non-invasive “breath test” they believe will have the potential to screen for a variety of diseases, including diabetes, infections and cancers.
Researchers Link Liver Disease and Drug Metabolism
Researchers have discovered that nonalcoholic steatohepatitis, an increasingly common but often undiagnosed liver disease, could have significant medical implications for people with type 2 diabetes.
Scientists Create Synthetic Membranes That Grow Like Living Cells
Chemists and biologists at UC San Diego have succeeded in designing and synthesizing an artificial cell membrane capable of sustaining continual growth, just like a living cell.
Potential New Class of Cancer Drugs
Scientists have found a way to stop cancer cell growth by targeting the Warburg Effect, a trait of cancer cell metabolism that scientists have been eager to exploit.
Team Led by TSRI Scientists Shows AIDS Vaccine Candidate Successfully ‘Primes’ Immune System
New research shows that an experimental vaccine candidate can stimulate immune activity necessary to prevent HIV infection.
The Perfect Partnership: Research & Industry; Software & Instrumentation. It really starts to come together at ASMS 2015
Collaboration and knowledge-sharing were evident everywhere: on the bus, in the hallways and in the bars. This article aims to capture this theme and share with you some of the fruits of this coming together of science and industry.
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