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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 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...

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...

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...

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...

Toronto, ON, Canada (May 22, 2012)—The Open PHACTS consortium is pleased to announce an Associate Partner relationship with Advanced Chemistry Development, Inc., (ACD/Labs) who will be supplying a number of predicted physicochemical properties for inclusion within the project data. ACD/Labs is one of the primary suppliers of prediction algorithms to the life sciences industry and...

Availability of recently published universal and specialist MS Databases enables rapid searching, retrieval, and comparison within the ACD/Labs interface, serving diverse fields of study Vancouver, BC, Canada (May 20, 2012)—Advanced Chemistry Development, Inc., (ACD/Labs) is pleased to offer a range of recently published Wiley MS databases, available in an ACD/Labs compatible format. As a result,...

Next generation software tool enables organizations to extract greater insight from analytical data, retain interpretative work and chemical context Vancouver, BC, Canada (May 20, 2012)—Advanced Chemistry Development, Inc. (ACD/Labs) is pleased to announce ACD/MS Workbook Suite at ASMS 2012. Built on the foundation of nearly two decades of developing applications and algorithms for analytical chemists,...

New generation of software brings higher productivity and efficiency to analytical laboratories, while adding complete, accessible, and re-usable analytical characterization to the modern informatics environment. Toronto, Canada (March 12, 2012)—Advanced Chemistry Development, Inc., (ACD/Labs) is pleased to announce the impending release of the initial lineup of ACD/Labs Spectrus Workbooks, the next element of the ACD/Spectrus...

Combination of FDM’s proprietary data and ACD/Labs’ newest Optical spectroscopy interpretation and management software promises powerful database searching and matching Orlando, FL (March 9, 2012)—Advanced Chemistry Development, Inc., (ACD/Labs, Pittcon Booth 1174) and FDM (Fiveash Data Management, Inc., Pittcon Booth 2846) are pleased to announce that ACD/Labs Spectrus Processor and Optical Workbook software for processing,...