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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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Scientific News
Cells Exercise Suboptimal Strategy to Survive
Rice University study shows it’s not always good for cells’ metabolism to work at peak efficiency.
Study Shows Quantose IR™ Measures Insulin Sensitivity Better
Results were recently published online by the Journal of Clinical Endocrinology & Metabolism.
New Gene Influences Apple or Pear Shape, Risk of Future Disease
Duke researchers have discovered that a gene called Plexin D1 controls both where fat is stored and how fat cells are shaped.
Study Links BPA Exposure to Autism Spectrum Disorder
Rowan University researchers show BPA is not metabolized well in children with ASD.
How Healthy is Genetically Modified Soybean Oil?
Research on mice by UC Riverside scientists shows GM soybean oil is as unhealthy as conventional soybean oil, with one benefit: no resistance to insulin.
Molecule Hijacks Enzyme To Boost Alcohol Metabolism
Study could lead to treatments for people with impaired acetaldehyde metabolism.
Bacterial Memories – Host influences Bacterial Metabolism
Study shows bacteria have some sort of memory.
Possible Neuron Killing Mechanism Behind Alzheimer’s and Parkinson’s Diseases Discovered
$1.4 million grant will enable team to follow up with search for drug candidates.
Microbes Prevent Malnutrition in Fruit Flies—and Maybe Humans, Too
Study shows that microbes play a critical role in nutritional disorders.
Researchers Find Link Between Microbiome, Type 1 Diabetes
Largest longitudinal study to date sees shift in microbiome species diversity prior to onset of disease.
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