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A Unified Software Platform for Laboratory Informatics
Graham A. McGibbon, Hans de Bie, David Hardy, Ryan Sasaki, Patrick Wheeler, Carol Preisig

Reported here are capabilities in automated workflows involving analytical data with chemical structures. Specifically described is automated homogenization of data from a set of instruments, including NMR structure verification, as one solution.

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Analysis of Terpenes Using Gas Chromatography with Vacuum Ultraviolet
Changling Qiu, Jonathan Smuts, Phillip Walsh, and Kevin A. Schug

The VUV absorption spectra for different terpenes were distinctive and differentiable. GC-VUV demonstrated the capabilities for qualitative and quantitative analysis of terpenes in turpertine mixtures. Chromatographic coeluting signals can be deconvolved by the VUV data analysis software.

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Determination of C2-C12 Aldehydes in Water by SPME Arrow On-Fiber Derivatization and GC/MS
Peter Egli, Beat Schilling, Guenter Boehm, Kai Schueler

A method applying SPME Arrow extraction and on-fiber derivatization for the quantitation of C2-C12 aldehydes in water by GC/MS is described.

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Assessing Diversity in Cassava through the Application of Metabolomics
Margit Drapala, Elisabete Carvalhoa, Laura Perez-Fonsa, Elliott Pricea, L. Augusto Becerra Lopez-Lavalleb, Paul D. Frasera

In the present study metabolomic platforms have been established for Cassava and used to assess the biodiversity present in Cassava germplasm collections and elucidate underlying biochemical mechanisms associated with traits of interest.

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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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Minimizing Carry-over for High Throughput Analysis
Christian Berchtold1, Reto Bolliger2, Guenter Boehm2, Götz Schlotterbeck1

Minimal carry-over is a prerequisite for high throughput analysis. However, minimized carry-over and cycle time are competing and a careful optimization is mandatory. In this study the influence of wash conditions on carry-over of various compounds was investigated. A strategy to minimize carry-over was developed. The influences of different wash tasks were investigated. Finally the contribution of different system components such as injector valve or column was studied.

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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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Optimization of a Vacuum Ultraviolet Photoionization source for Gas Chromatography used with a High Resolution Time of Flight Mass Spectrometer
Lloyd Allen and Viatcheslav Artaev

-Tune solution allows optimization of ion source parameters for
both proton transfer and direct ionization
-Independent ionization processes exist for M+ and MH+
-Optimizing for dopant signal intensity yields inferior results
-Degree of fragmentation remains relatively constant over a
range of source conditions

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High Performance Comprehensive Two-Dimensional Gas Chromatography Coupled with a High Resolution Multi-Reflecting TOFMS for Confident Non-Target Analyte Identification
Scott J. Pugh, Viatcheslav Artaev, Mark F. Merrick, Jack Cochran

The use of comprehensive two-dimensional gas chromatography to help increase chromatographic resolution is a major step in tackling the problem of confident peak identification in a complex sample matrix. Combining the separation power of two-dimensional gas chromatography, with resolving power greater than 25,000, and sub ppm mass accuracies of a high resolution multi-reflecting TOFMS is the ideal solution to confident compound identification within a complex sample matrix.

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Fragmentation Trees for Automated de novo Interpretation of Impure Electron Ionization Spectra from Gas Chromatographic Complex Mixture Analysis—Chemical Deconvolution
Kevin Siek, Vasily Makarov, Viatcheslav Artaev, Dmitry Mazur, Albert T. Lebedev

-Chemical deconvolution algorithms accurately reported independent
components of dead coelutions where such components belong to distinct chemical classes.
-Present algorithms fail to distinguish chemically similar analytes such as branched and linear alkanes, thus chemical deconvolution is not a
substitute for GCxGC.
-Chemical deconvolution algorithms accurately rejected more than 80% of spurious signals from manually curated spectra found to be contaminated with unrelated signa

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Scientific News
Structure of Essential Digestive Enzyme Uncovered
Using a powerful combination of techniques from biophysics to mathematics, researchers have revealed new insights into the mechanism of a liver enzyme that is critical for human health.
Why do Tomatoes Smell "Grassy"?
Researchers identify enzymes that convert the grassy smell of tomatoes into a sweeter scent.
Plasma Biomarkers for Breast Cancer Diagnosis
Plasma lipidomics profiling identified lipid biomarkers in distinguishing early-stage breast cancer from benign lesions.
A Mechanistic Tool for Studying Fungal Pathogens
This study presents an overview of lipid extraction, chromatographic separation and mass spectrometry employed in qualitative and quantitative sphingolipidomics in fungi.
Newborn Screening Test Developed For Rare, Deadly Neurological Disorder
Scientists have developed a new dried blood spot screening test for Niemann-Pick type C, with goal to speed diagnosis and treatment.
Grant to Fund Million Peaks Project
The European Research Council (ERC) has awarded a prestigious Advanced Grant to Prof. Peter Schoenmakers, Prof. Albert Polman and Prof. Huib Bakker, all three of whom work at the University of Amsterdam (UvA).
Altered Metabolism of Four Compounds Drives Glioblastoma Growth
Findings suggest new ways to treat the malignancy, slow its progression and reveal its extent more precisely.
Why Bearcats Smell Like Buttered Popcorn
Researchers pinpoint chemical compound that gives rare animal its popcorn-like scent.
Human Gut Microbiome Evolution
Westerners have a less-diverse gut microbiome compared to hunter-gatherers, but how and why these microbe collections diverged has largely remained a mystery.
Potential Diagnostic for Dengue Fever
Scientists from Colorado State University have explored the use of small molecules in patient serum for diagnosis of dengue fever and potentially predicting progression to the severe disease.
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