|Processing and Managing Analytical Data to Extract and Share Knowledge – How Far We’ve Come and Why It’s So Hard?|
Michael Boruta and Sanjivanjit K. Bhal, Advanced Chemistry Development, Inc.
This paper discusses the ACD/Spectrus Processor, the new all-in-one analytical data processing and chemical characterization software.
|UPLC-MS/MS for the Screening, Confirmation and Quantification of 32 Drugs Illegally Added to Herbal/Dietary Supplements for the Enhancement of Male Sexual Performance|
Salman Azimi, Nayan Mistry and Michelle Wood
This poster outlines development of a novel screening method that is suitable for both the detection of known and unknown ED drugs and analogues. Comprehensive spectral data is collected and automatically compared to a prepared library if known drugs.
|Ion Chromatography ICP-Q-MS for the Detection of Arsenic Species in Apple Juice|
Daniel Kutscher, Shona McSheehy-Ducos, Julian Wills and Detlef Jensen
Interest in the determination of Arsenic species in fruit juices has been triggered by recent media reports in the United States claiming that some apple juices may contain high amounts of Arsenic. Inorganic forms of Arsenic (As3+ and As5+) are highly toxic, whereas the organic forms (e.g. arsenobetaine) are not considered toxic. A robust IC-ICP-MS system was developed and shown to be a highly selective and sensitive technique for determination of trace element species.
|Characterizing Small Molecules in Biological Extracts using IntelliXtract Data Processing on High Resolution Accurate Mass Time-of-Flight Data|
Margaret Antler, Graham A. McGibbon, Vitaly Lashin, Jeffrey S. Patick and Kevin Siek
To detect small molecules in biological extracts, LC/MS performed using high resolution time of flight with accurate mass analysis is a powerful technology. Together with advanced data processing algorithms, accurate mass and relative isotope abundance measurements, molecular formulae can be determined and compounds identified.
|Transforming Analytical Data into Knowledge with Software for Metabolite Studies|
Tara Sinclair, Graham A. McGibbon and Susan Ling
ACD/Labs has been developing specialized software for chemical and pharmaceutical research for over 16 years. Their expertise includes multi-technique, multi-instrument data handling, knowledge management of analytical and separations data, chemical drawing, and prediction software for a range of chemical properties as well as spectra and chromatograms.
Dr Brian Everatt1 C.Chem., FRSC, Simon Tullett2
Lab2Lab is a novel approach to submitting and transporting samples for analysis across an entire site. Sample tubes are registered and methods selected, an ELN reference is assigned and the sample tube is placed into the “Sender”. The system transports the samples using low pressure compressed air and directs them to the most appropriate analytical instrumentation available. The analytical results are then automatically returned to the originators ELN.
|Qualitative Comparison of Wine Process Samples with UHPLC and Ultra-High Resolution TOFMS|
Jeffrey S. Patrick, Joe Binkley, Matthew Giardina and Kevin Siek
The evaluation, identification, and quantitation of flavones, antioxidants and related nutrients, biogenic amines, and potential contaminants in wine and other foodstuffs provides valuable information on their nutritional and health values.
|Analysis of Pesticide Residues in JonaGold Apples Using QuEChERS Approach and Comprehensive Two-Dimensional Gas Chromatography Time-of-Flight Mass Spectrometry (GCxGC-TOFMS)|
Joe Binkley, John R Heim and Doug Staples
Screening and quantitation of pesticide residues in fruits and vegetables is of utmost importance for public health and safety concerns. These commodities can contain hundreds-to-thousands of analytes, making them extremely difficult for the screening and accurate quantitation of pesticide residues.
|Analysis of Fruit Commodities by GC-TOFMS and GCxGC-TOFMS Using QuEChERS Approach|
Doug Staples, Joe Binkley and John Heim
The availability of fruit commodities from a wide variety of sources has increased the need for rapid and accurate screening for pesticides in fruit. Not all fruit commodities are brought to market under the strict guidelines of the United States Department of Agriculture. Determining whether or not the Environmental Protection Agency tolerances for various pesticides have been violated is important in the risk assessment for consumers in the United States.
|Characterization of Nutrients and Actives in Herbal Supplements and Nutriceuticals Using UHPLC-Multi-Reflecting Time-of-Flight Mass Spectrometry|
Jeffrey S. Patrick, Kevin Siek and Joe Binkley
The qualitative and quantitative analysis of the content of nutritional supplements and alternative medicinal therapies is becoming more important and regulation by the FDA is imminent. High resolution mass spectrometry provides a rapid, selective, and useful mechanism for QC of extracts and finished dosage forms, producing a minable, comprehensive data set.
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