Electronic lab notebooks (ELNs) can be considered experiment or document centric databases, where each record corresponds to a unique experiment. In an ELN, there is no intrinsic notion of a 'duplicate', each experiment is represented by its own notebook page. Registration systems and more traditional reaction databases, on the other hand, are connection table centric, with duplicates identified and unique items assigned their own identifier or key. Populating reaction databases from (pharmaceutical) ELNs therefore requires an operational definition of 'same reaction'. Here we describe approaches and challenges to identifying reaction 'variations' in large reaction databases. Amongst the techniques considered, is the use of the proposed IUPAC reaction InChI identifier or RInChI.

Standardized representations of ELN reactions for categorization and duplicate/variation identification

247th National Meeting (2014)

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