Standards-based curation of a decade-old digital repository dataset of molecular information.

ABSTRACT:

Background

The desirable curation of 158,122 molecular geometries derived from the NCI set of reference molecules together with associated properties computed using the MOPAC semi-empirical quantum mechanical method and originally deposited in 2005 into the Cambridge DSpace repository as a data collection is reported.

Results

The procedures involved in the curation included annotation of the original data using new MOPAC methods, updating the syntax of the CML documents used to express the data to ensure schema conformance and adding new metadata describing the entries together with a XML schema transformation to map the metadata schema to that used by the DataCite organisation. We have adopted a granularity model in which a DataCite persistent identifier (DOI) is created fo

SUBMITTER: Harvey MJ 

PROVIDER: S-EPMC4550659 | biostudies-literature | 2015

REPOSITORIES: biostudies-literature