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A Novel Benchtop Time-of-Flight GC-MS System for High Performance Analysis of Human Urine
David E. Alonso, Joseph E. Binkley, Lorne M. Fell

A workflow was developed and implemented for the effective comparison of urine. It involved the preparation of stable compounds through derivatization, data acquisition using a high performance benchtop TOFMS, comprehensive data processing (NonTarget Deconvolution™), and quick retrospective analysis of rich datasets using Target Analyte Finding.

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Platform Agnostic Data Processing Routine for Targeted and Untargeted Metabolite Identification in Drug Discovery
Richard Lee,1 Vitaly Lashin,2 Andrey Paramonov,2 Alexandr Sakharov,2 Alexey Aminov2

A discussion of a new informatics solution that addresses common challenges in metabolite identification and characterization--from LC/MS data processing and metabolites prediction to reporting and databasing of assembled biotransformation knowledge.

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Accurate Mass Spectral Database: Harnessing the Power of High Performance Mass Spectrometry at Long Last
Lorne Fell, Viatcheslav Artaev, Kevin McNitt, Steve Robles, Albert Lebedev

Standard mixtures comprising of alkanes, PAHs, semivolatiles, and pesticides were analyzed using a high resolution time-of-flight (HRTOF) mass spectrometer—Pegasus GC-HRT (LECO Corporation, Saint Joseph,MI)—at 10 spectra-per-second (m/z40–300) in high resolution mode (25,000 at FWHH). The resulting chromatographic peaks were automatically found, deconvoluted, and curated into an Accurate Mass Library (AML).

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Automated Sample Preparation of Whole Blood for Therapeutic Drug Monitoring and Diagnostics by LC-MS using a Commercial Autosampler
Christian Berchtold1, Irene Wegner1,Timm Hettich1, Reto Bolliger2, Guenter Boehm2, Goetz Schlotterbeck1

In this poster the parameters necessary to automatically prepare whole blood samples for online LC-MS applications in the field of diagnostics and TDM have been investigated. A strategy and the most important parameters are shown for the optimization of a PAL RTC autosampler
for the preparation of whole blood samples.

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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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Scientific News
Impact of Emerging Contaminants in Our Water Supply
Emerging contaminants, any synthetic or naturally occurring chemical not commonly monitored in the environment, in our water supply are becoming of increasing concern due to their potential ecological and/or human health effects.
Collaboration to Develop Cannabis Testing Standards
SCIEX workflow solution enables cannabis labs to ensure product safety with robust, cost-effective analytical methods to facilitate routine testing.
Antibiotic Resistance Genes in Indoor Dust
Genetic analyisis of dust samples discovered antimicrobial chemicals and antibiotic-resistance genes.
Identifying People Using Human Hair Proteins
In an important breakthrough for the forensic science community, researchers have developed the first-ever biological identification method that exploits the information encoded in proteins of human hair.
Hacking Microbes
Startup’s engineered yeast helps clients produce fragrances and flavors more efficiently.
Peptide Mutants Help Identify Vulnerability in Tumor Cells
Researchers can detect mutant proteins based on MS data and the results of exome sequencing.
Diverse Fungi Secrete Similar Suite of Decomposition Enzymes
A recent study reveals different fungal species secrete a rich set of enzymes that share similar functions, despite species-specific differences in the amino acid sequences of these enzymes.
Lower Mortality with Polyunsaturated Fat
In a study from Uppsala University the fatty acid linoleic acid (Omega 6) in subcutaneous adipose tissue was linked to lower mortality among older men followed over a 15-year period.
How Cloud Connectivity Can Combat the Reproducibility Crisis
This infographic explains the reproducibility crisis, and how cloud connectivity can help overcome this problem.
Two New Carcinogens Found in E-cig Vapor
Berkeley Lab study identifies two additional carcinogens not previously reported in e-cigarette vapor.
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