October 17 - 19, 2006, 7th Annual European Users' Meeting, Obernai, France

Iterative Steps Toward Automated Structural Analysis: Progress to Data and the Hurdles to Success

Antony Williams

Abstract

ACD/Labs has been focused on the development of software algorithms and components to assist in the verification and elucidation of chemical structures from analytical data. Our target has always been the delivery of software applications that can enable higher throughput in a laboratory, be it through support of individual scientists using software at their desktop, the support of Open-Access systems, or plate-based analyses for spectroscopists. In all cases, the intention is to speed up analyses and decision making, provide additional information to facilitate these decisions, and free up scientists from the more mundane challenges of structure identification to focus on the more challenging tasks encountered within a laboratory.

This presentation will reflect on our progress to deliver software for automated structure analysis using one of the more analytical data types. This will include a review of spectral prediction, processing, and databasing, and the development of tools for automating these processes. While we have addressed a number of challenges to date, in order to deliver our systems, there remain a series of hurdles to address; some of these will be discussed.

Download the presentation in MS PowerPoint (3.37 Mb ZIP file) or Adobe Acrobat format (1.79 Mb PDF file).