%0 Journal Article
%T Blind trials of computer-assisted structure elucidation software
%A Arvin Moser
%A Mikhail E Elyashberg
%A Antony J Williams
%A Kirill A Blinov
%A Joseph C DiMartino
%J Journal of Cheminformatics
%D 2012
%I BioMed Central
%R 10.1186/1758-2946-4-5
%X Beginning in 2003, and for the following nine years, the algorithms and software technology contained within ACD/Structure Elucidator have been tested against 112 data sets; many of these were unique challenges. Of these challenges 9% were double-blind trials. The results of eighteen of the single-blind trials were investigated in detail and included problems of a diverse nature with many of the specific challenges associated with algorithmic structure elucidation such as deficiency in protons, structure symmetry, a large number of heteroatoms and poor quality spectral data.When applied to a complex set of blind trials, ACD/Structure Elucidator was shown to be a very useful tool in advancing the computer's contribution to elucidating a candidate structure from a set of spectral data (NMR and MS) for an unknown. The synergistic interaction between humans and computers can be highly beneficial in terms of less biased approaches to elucidation as well as dramatic improvements in speed and throughput. In those cases where multiple candidate structures exist, ACD/Structure Elucidator is equipped to validate the correct structure and eliminate inconsistent candidates. Full elucidation can generally be performed in less than two hours; this includes the average spectral data processing time and data input.With the advances of high throughput data collection and data processing for a variety of analytical techniques (e.g. NMR, MS, IR), there is an increasingly higher demand on the chemists to promptly and efficiently elucidate the structure of unknowns [1,2]. This bottleneck has encouraged researchers to search for robust technologies that can improve throughput and ensure accuracy in solving the problem and computer-assisted structure elucidation (CASE) applications have been the primary area of focus [3-5]. The development of a CASE application mandates an adaptable application to a variety of challenges inherent with solving the complete structure for an unknown compound
%U http://www.jcheminf.com/content/4/1/5