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A KNIME Pipeline for the Analysis of GC-MS Data in Metabolomics
Sonia Liggi1, Maria Laura Santoru1, Cristina Piras1, Antonio Murgia2, Pierluigi Caboni2, Luigi Atzori1

A KNIME pipeline was developed to perform pre-processing of GC-MS data in an automated way and applied to a Inflammatory bowel diseases case study

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Metabolic response to everolimus in patient-derived xenografts of triple negative breast cancer
Leslie R. Euceda1, Deborah K. Hill1,2, Endre Stokke1, Elisabetta Marangoni3, Tone F. Bathen1, Siver A. Moestue1,2

Everolimus treatment metabolic effects on TNBC PDX models were investigated using MR spectroscopy. PLS-DA successfully discriminated treated from controls and PDX expressing INPP4B and not. LMM revealed significant differences in 4/17 metabolites and two metabolite ratios between treated and controls.

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PredRet: Prediction of Retention Time by Direct Mapping between Multiple Chromatographic Systems
Jan Stanstrup, Steffen Neumann, Urška Vrhovšek

Retention time (RT) information is under-utilized in LC-MS based metabolomics and sharing of RTs between systems is not currently possible. PredRet is a new system that allows highly accurate mapping and prediction of RTs between LC systems.

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Profiling of metabolomic changes induced by testosterone esters in pig plasma and urine
Kamil Stastny, Martin Faldyna, Milan Franek

In this study, metabolic fingerprinting to discriminate between pigs treated with 17ß-testosteron esters and control animals has been investigated. Multivariate statistical analysis showed significant metabolic differences between test and control groups on day 28 after aplication of the testosterone hormonal preparation.

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A Novel Bioluminescent HTS Method for Rapid NAD(P)/NAD(P)H Detection Poster
Jolanta Vidugiriene, Donna Leippe, Mary Sobol, Wenhui Zhou, Gediminas Vidugiris, Troy Good, Laurent Bernad, Poncho Meisenheimer and James J. Cali

Nicotinamide adenine dinucleotides (NAD+, NADH, NADP+ and NADPH) are fundamental co-factors of cellular energy metabolism. These dinucleotides are essential for macromolecule biosynthesis and the maintenance of the cellular redox potential. Our new rapid, easy-to-use assays for measuring dinucleotides are convenient tool for investigating their role in these processes.

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ROS-Glo™ H2O2 Assay: A Luminescent Assay for Detection of Reactive Oxygen Species Poster
Gediminas Vidugiris, Sarah Duellman, John Shultz, Jolanta Vidugiriene, Hui Wang, Jean Osterman, Wenhui Zhou, Poncho Meisenheimer and James J. Cali

H2O2 is a reactive oxygen species (ROS) that is measured in cells as a marker of oxidative stress. It is also measured as a marker of enzyme activities that either consume or produce H2O2. It is desirable to screen chemical compounds for their capacity to alter H2O2 levels in cultured cells or for their effects on H2O2 levels in enzyme reactions.

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A Comparison of ITEX Dynamic Headspace–GC/MS to other Enrichment Techniques for Analysis of Flavoring Compounds
Douglas Doster1; Roger Pearson1; Sean Eppel1; Ken Rice1; Tom Flug2; Brian Peat2; Guenter Boehm2

Enrichment techniques are commonly used for the analysis of flavoring compounds in different matrices with GC/MS. Analysis of flavoring compounds is done by purge & trap, SPME or headspace, depending on requirements for sensitivity. The In-Tube Ex¬traction (ITEX) Dynamic Headspace uses a micro trap filled with an adsorbent material to efficiently extract the compounds. Here we evaluate if the ITEX can be used to effectively analyze for these compounds and reduce the analyst’s time involved.

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Effective Comparison of Yeast Extracts Using High Resolution GC and GCxGC-HRTOFMS
David E. Alonso and Joe Binkley

The Pegasus GC-HRT and GC-HRT 4D instruments are effective tools for the comprehensive analysis of yeast extracts.
• Enhanced chromatographic resolution of the HRT 4D system facilitated compound characterization by improving spectral similarity scores
• High quality data resulted in excellent spectral similarity scores when compared to large, well-established databases (NIST, Wiley)
• High resolution, accurate mass data was crucial for determination of fragment, molecular, and adduct

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When Single Dimension GC Separations Fail: Exploring Real World Applications for Comprehensive Two=Dimensional GC (GCxGC)
Joe Binkley, Elizabeth Humston-Fulmer, David E. Alonso, and Lorne Fell

Examples will be highlighted for food/flavor/fragrance, metabolomic, and petrochemical application markets. The advantage in number of compounds detected and overall quality of their mass spectral library similarity scores, as compared to one-dimensional methods will be clearly demonstrated.

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Scientific News
Metabolite Promotes Cancer Cell Transformation
Researchers have identified a metabolite that promotes cancer cell transformation and colorectal cancer spread.
Gut Bacteria Affect Our Metabolism
Study confirms, mice that receive gut bacteria transplants from overweight humans gain more weight than mice transplanted with gut bacteria from normal weight subjects.
The Benefits of a Mediterranean-style Diet
A Western-style diet, with more omega-6 fatty acids than the Mediterranean, dysregulates lipid signaling in aged mice and promotes inflammation.
Gut Bacteria Control Glucose Metabolism
Researchers have uncovered a link between the immune system, gut bacteria and glucose metabolism.
Peer Review is in Crisis, But Should be Fixed, Not Abolished
After the time to get the science done, peer review has become the slowest step in the process of sharing studies, and some scientists have had enough.
Plants Modulate Metabolite Accumulation at Organ Level
Scientists develop computational metabolomic approach to measure metabolic diversity in different plant tissues.
Gut Microbiome Linked to Inflammatory Proteins
Study looking at influence of genetics, microbiome and environment on immune response links intestinal microbial population to production of inflammatory proteins.
How it Works: Advanced Data Analysis Using Visualization
Visualisation of data can be used to help molecular biologists tackle the vast datasets their experiments create.
Cell Metabolism Linked to Spread of Cancer
Scientists discover macrophage metabolism can be attuned to prevent the spread of cancer.
Integrated Omics Analysis
Studying multi-omics promises to give a more holistic picture of the organism and its place in its ecosystem, however despite the complexities involved those within the field are optimistic.
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