Articles & Third-Party References

Recent journal articles and third-party references about ACD/Labs from the last year

Title:	RTI International Uses ACD/Web Librarian to Develop ForensicDB; Share Databases
Date:	Apr 01, 2013
Author(s):	P. Stout, et al.
Type(s):	Third-Party Reference Testimonial
Summary:	Read Abstract Full List of Authors: Peter Stout, Katherine Moore, Megan
Link(s):	View Summary

Title:	How Software Can Aid Decision-Making in Chromatographic Method Development
Date:	Mar 26, 2013
Author(s):	D. Adams, S. Bhal (ACD/Labs)
Type(s):	Article
Linked Journals:	Chromatography Today
Summary:	Full list of Authors: David C. Adams and Sanjivanjit K. Bhal
Link(s):	View Abstract

Title:	An Evaluation of Standardized Software for Processing GC/MS Data from Different Vendors' Instruments in a Forensic Laboratory
Date:	Mar 26, 2013
Author(s):	E. McGee, et al.
Type(s):	Article
Linked Journals:	Journal of Forensic Sciences
Summary:	Full list of Authors: Eamonn McGee, Scott MacDonald, Graham A. McGibbon, Arvin Moser
Link(s):	View Abstract

Title:	ACD/AutoChrom: Developing a chromatographic method for complex mixture separation: faster, cheaper, better (Russian Article)
Date:	Feb 01, 2013
Author(s):	V.N. Tashlitskii, et al.
Type(s):	Article
Linked Journals:	Drug Development & Registration
Summary:	The use of ACD/AutoChrom is demonstrated to develop optimum chromatographic methods for analysis of impurities and degradation products of the drug substances. The choice of strategy and the optimization criteria that lead to the development of an analysis method that satisfies the requirements of system suitability was shown. http://www.pharmjournal.ru/ Full list of Authors: V.N. Tashlitskii, D.A.Tsarev, E.M.Kazmina
Link(s):	Download Article

Title:	Improving the prediction of drug disposition in the brain
Date:	Jan 08, 2013
Author(s):	K. Lanevskij, et al.
Type(s):	Article Review
Linked Journals:	Expert Opinion on Drug Metabolism & Toxicology
Summary:	Introduction: Ability to cross the blood–brain barrier is one of the key ADME characteristics of all drug candidates regardless of their target location in the body. While good brain penetration is essential for CNS drugs, it may lead to serious side effects in case of peripherally-targeted molecules. Despite a high demand of computational methods for estimating brain transport early in drug discovery, achieving good prediction accuracy still remains a challenging task. Areas covered: This article reviews various measures employed to quantify brain delivery and recent advances in QSAR approaches for predicting these properties from the compound's structure. Additionally, the authors discuss the classification models attempting to distinguish between permeable and impermeable chemicals. Expert opinion: Recent research in the field of brain penetration modeling showed an increasing understanding of the processes involved in drug disposition, although most models of brain/plasma partitioning still rely on purely statistical considerations. Preferably, new models should incorporate mechanistic knowledge since it is the prerequisite for guiding drug design efforts in the desired direction. To increase the efficiency of computational tools, a broader view is necessary, involving rate and extent of brain penetration, as well as plasma and brain tissue binding strength, instead of relying on any single property. Expert Opinion on Drug Metabolism & Toxicology, online, Jan. 8, 2013 Full list of Authors: Kiril Lanevskij, Pranas Japertas, and Remigijus Didziapetris
Link(s):	Read summary

Title:	Identification of Methoxyisoflavone Metabolites in Human Urine by UPLC/QTOF/MSe
Date:	Nov 07, 2012
Author(s):	P. Arpino (Chimie Paris)
Type(s):	Presentation Third-Party Reference
Link(s):	Download Presentation

Title:	ACD/Spectrus Russian Article
Date:	Nov 01, 2012
Author(s):	Eduard Kolovanov
Type(s):	Article
Linked Journals:	J. Analytica Russia
Summary:	ACD/Labs scientific expert and distributor, Eduard Kolovanov discusses the advantages of ACD/Spectrus software for spectroscopic data and knowledge management; identification of impurities, degradants and metabolites; development of separation methods for complex mixtures; and chemical structure confirmation and determination (in Russian, Analytica #6, 2012, pp 22-29, http://www.j-analytics.ru)
Link(s):	Download Article

Title:	Raman and Infrared Spectra: Capturing the Artistry of Spectral Interpretation
Date:	Oct 02, 2012
Author(s):	Michael Boruta
Type(s):	Article AppNote
Linked Journals:	American Laboratory
Summary:	This article focuses on a means of capturing spectrum-to-structure correlations for Raman and infrared spectra. It discusses methods that can be used to obtain, archive, and retrieve this knowledge so that, once derived, it will remain a resource within the laboratory beyond the confines of individual analyst expertise. The aim of such a system is to not only capture the user’s own knowledge, but to combine it with the knowledge of colleagues to help the user make better decisions.
Link(s):	Read Application Note

Title:	Pharma Discusses FDA Suggestion on Quality by Design
Date:	Oct 01, 2012
Author(s):	BioSpectrum
Type(s):	Article Third-Party Reference
Link(s):	Read more

Title:	IR and Raman: Capturing the Artistry of Spectral Interpretation
Date:	Sep 18, 2012
Author(s):	M. Boruta
Type(s):	Article Whitepaper
Linked Journals:	American Laboratory
Link(s):	View Summary Page

Title:	Validation of the extended Tanaka column characterization protocol by multivariate analysis of chromatographic retention of low-molecular-weight analytes on reversed phase columns using methanol and acetonitrile as organic modifiers
Date:	Sep 03, 2012
Author(s):	M R Euerby, et al.
Type(s):	Article Third-Party Reference
Linked Journals:	Journal of Separation Science
Summary:	The validity of the extended Tanaka column characterization procedure against the retention behavior of 101 analytes of widely differing properties chromatographed on five differing stationary phase chemistries has been established using a chemometric technique called principal component analysis (PCA). It was concluded that the simple and conveniently determined column characterization parameters covered the same space in the PCA loading plot as the retention times for the 101 differing analytes. This confirms that the ten column characterization parameters of the extended Tanaka protocol encode the same information as the retention times of the 101 analytes. Significant selectivity differences were observed between stationary phases and the mobile-phase modifiers – MeOH and MeCN. PCA contribution plots served as a convenient way to highlight specific selectivity differences between stationary phases. logD values exhibited a poor correlation with retention indicating that retention in RP-LC is not solely dictated by the analyte's hydrophobicity. The use of MeOH was found to generate greater selectivity differences with the five stationary phases than when MeCN is used. J. Sep. Sci., 35(19): 2592-2598, 2012 Full list of Authors: M R Euerby, M James, B-O Axelsson, O Rosén and P Petersson
Link(s):	View article online

Title:	ACD/Spectrus: Bringing it All Together
Date:	Jun 13, 2012
Author(s):	Mark Drew (AstraZeneca)
Type(s):	Presentation Third-Party Reference
Linked Events:	Jun 12, 2012, European Users' Meeting
Link(s):	Download Presentation

Title:	High-Throughput Computer-Assisted Identification Platform of Small Molecules
Date:	Jun 13, 2012
Author(s):	M. Pavel Pospisil (Philip Morris International)
Type(s):	Presentation Third-Party Reference
Linked Events:	Jun 12, 2012, European Users' Meeting
Link(s):	Download Presentation

Title:	ACD/Spectrus Processor Review
Date:	Jun 12, 2012
Author(s):	Eugene E. Kwan, Harvard University
Type(s):	Article Third-Party Reference
Linked Journals:	Journal of Chemical Information and Modelling
Summary:	In early 2012 ACD/Labs released ACD/Spectrus Processor, an all-in-one, multi-technique analytical data processing and chemical characterization tool for synthetic chemists. Professor Eugene Kwan of Harvard University reviewed the software and shares his impressions in this article for the Journal of Chemical Information and Modelling. Looking specifically at the NMR capabilities of the software he discusses the ease of multiplet analysis (integration and determination of coupling constants), automatic generation of multiplet reports, and the capability for working with series of spectra and using ACD/NMR predictors in teaching. "The bottom line is that if you want to spend more time thinking about chemistry and less time wrestling with your NMR software, this is the way to go." Eugene E. Kwan, Harvard University J. Chem. Inf. Model, web June 2012.
Link(s):	View an article preview on ACS Publications web site (complete article available with a subscription)

Title:	The Benefits of Spectral Databasing within Chemistry and Natural Product Support
Date:	Jun 12, 2012
Author(s):	Matthew Reid (Syngenta)
Type(s):	Presentation Third-Party Reference
Linked Events:	Jun 12, 2012, European Users' Meeting
Link(s):	Download Presentation

Title:	Working with CROs on Product Metabolism—A More Efficient Process
Date:	Jun 12, 2012
Author(s):	Lou Mason (Syngenta)
Type(s):	Presentation Third-Party Reference
Linked Events:	Jun 12, 2012, European Users' Meeting
Link(s):	Download Presentation

Title:	Automated Structure Verification—Are We There Yet?
Date:	Jun 12, 2012
Author(s):	John Hollerton (GSK)
Type(s):	Presentation Third-Party Reference
Linked Events:	Jun 12, 2012, European Users' Meeting
Link(s):	Download Presentation

Title:	Interactive Biotransformation Maps: "ELN" Facilitates Construction, Management, and Dissemination of Key Pathways
Date:	May 15, 2012
Author(s):	Graham A. McGibbon, Ph. D. (ACD/Labs)
Type(s):	Article
Linked Journals:	Genetic Engineering & Biotechnology News
Summary:	The fate of new chemical entities in the pharmaceutical discovery and development pipeline hinges on biotransformation pathways and the outcome of metabolite safety profiles. ACD/Labs’ knowledge management solution for metabolism acts as a "biotransformation ELN" that combines the ability to create interactive biotransformation maps with advanced interpretation of analytical data including NMR, MS, and chromatography, and the ability to store the chemical context behind the interpretations. Genetic Engineering & Biotechnology News, 32(10), 2012.
Link(s):	View article online

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