|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.
|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).
|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.
|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.
|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.
|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.
|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.
|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.
|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.
|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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