As research becomes more distributed, there is a pressing need to be able to share and exchange data in a robust way with no loss in information or fidelity. In particular, dispersed research groups and organizations with outsourced synthesis or testing partners need ways to exchange chemical structures, synthetic pathways and assay results, many of which will have been captured and stored in electronic lab notebooks (ELNs). This paper will describe the open cdx and cdxml formats that can be used to share molecular information, including not just connection tables but also orientation, layout, fonts and non-structural elements to retain complete fidelity with the original drawing. We will also describe emerging XML-based standards for secure and accurate exchange of experimental data between ELNs.

Exchanging chemical structures and ELN data: CDX, CDXML, and other formats

246th National Meeting (2013)

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