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ACDLabs
InChIKey is a 27-character compacted (hashed) version of InChI which is intended for Internet and database searching/indexing and is based on an SHA-256 hash of the InChI character string. The first block of InChIKey encodes molecular skeleton while the second block represents various kinds of isomerism (stereo, tautomeric, etc.). InChIKey is designed to be a...

Sherry Myles
Toronto, Canada (December 3, 2012)—ACD/Labs is pleased to announce that the Medicinal Chemistry department of Hautes Etudes d’Ingenieur (School of High Studies in Engineering) in Lille, France, will be utilizing ACD/Structure Elucidator to help streamline ongoing research efforts. ACD/Structure Elucidator will be used by the research laboratory of Phillipe Gautret, whose work includes the elucidation...

Sherry Myles
Increasing importation of food and the diversity of potential contaminants have necessitated more analytical testing of these foods. Historically, mass spectrometric methods for testing foods were confined to monitoring selected ions (SIM or MRM), achieving sensitivity by focusing on targeted ion signals. A limiting factor in this approach is that any contaminants not included on...

Sherry Myles
An intuitive interface and expert algorithms help scientists extract answers from analytical data collected from a broad array of instrument makes and types; chemical context and knowledge-sharing tools allow their expertise and findings to benefit the whole organization. Toronto, Canada (October 29, 2012)—ACD/Labs announces that, effective November 1, 2012, the complete portfolio of technique-specific Spectrus...

ACDLabs
Turning a new leaf: The first structures isolated from Thuiaria breitfussi, the breitfussins, are presented. This structural class consists of indole–oxazole–pyrrole units. Limited quantities prevented crystallization; therefore, the structures were solved using a novel combination of AFM, computer-aided structure elucidation (CASE), and DFT calculations. Visualization by AFM determined all the connection points of the cyclic...

ACDLabs
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.

ACDLabs
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...

Sherry Myles
Faster, simplified processing of NMR data at every chemists’ desktop, with clear and easy reporting Toronto, ON, Canada (August 23, 2012)—One of China’s leading pharmaceutical contract research organizations (CROs) is providing each of their thousands of chemists in China with ACD/NMR Processor software. The CRO services a huge number of drug discovery and development projects...

ACDLabs
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...

Sherry Myles
Correlation of chemical structures with chromatographic peak retention times—just one way ACD/Labs offers a head start in faster method development Toronto, ON, Canada (June 17, 2012)—With the announcement of new ACD/Chrom Workbook—part of the ACD/Spectrus chemical and analytical knowledge management portfolio—and release of a new version of ACD/AutoChrom, ACD/Labs brings version 2012 of its software...