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ABSTRACT:
SUBMITTER: Pierens GK
PROVIDER: S-EPMC3582538 | biostudies-literature | 2012 Oct
REPOSITORIES: biostudies-literature
Pierens Gregory K GK Brossi Steven S Yang Zhengyi Z Reutens David C DC Vegh Viktor V
Journal of cheminformatics 20121003 1
HSQC spectra are routinely acquired for chemical structure analysis based on hydrogen and carbon chemical environments. Two fast HSQC peak matching algorithms have been developed; a nearest neighbour approach and a probabilistic method based on an existing discrete genetic algorithm. Both of these techniques are intended to find HSQC spectra matches that supplement information generated by established molecular fingerprint methods. Our results are compared to those calculated using a specific im ...[more]