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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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Instrumental Investigations: A Laboratory Manual of Forensic Analytical Chemistry
Robert Q. Thompson

A laboratory manual for undergraduate analytical and forensic chemistry courses

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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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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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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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Scientific News
Bringng NGS to the Crime Lab
New technology being validated in BCI lab for use in Ohio missing persons cases.
How Cloud Connectivity Can Combat the Reproducibility Crisis
This infographic explains the reproducibility crisis, and how cloud connectivity can help overcome this problem.
Detecting Drug Use in Hair
Scientists at Wageningen UR have developed a faster and more accurate method for the detection of drug use using hair.
Eliminating Doubt in Criminal Investigations
New ASU certificate to help curb error, misunderstanding in the quest for justice.
Determination of 13 Organic Toxicants in Human Blood
Researchers have utilised liquid-liquid extraction coupling HPLC-MS/MS to identify and quantify organic toxicants in human blood.
A Novel Cell Culture Model For Forensic Biology Experiments
Researchers have developed a new cell culture model which provides an efficient research tool in forensic biology.
Rhino DNA Bank Aids Anti-Poaching Fight
At the University of Pretoria's Veterinary Genetics Laboratory (VGL) at Onderstepoort, Dr Cindy Harper and her team have developed a ground-breaking technique to collect and catalogue DNA from rhinos and rhino horns.
Gender Determination in Forensic Investigations
This study investigated the effectiveness of lip print analysis as a tool in gender determination.
Identifying Novel Types of Forensic Markers in Degraded DNA
Scientists have tried to verify the nucleosome protection hypothesis by discovering STRs within nucleosome core regions, using whole genome sequencing.
ASMS 2016: Targeting Mass Spectrometry Tools for the Masses
The expanding application range of MS in life sciences, food, energy, and health sciences research was highlighted at this year's ASMS meeting in San Antonio, Texas.
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