We will present our work on defining a common datastructure that captures information about mixtures of chemicals, which has been conspicuously absent from the repertoire of common file formats used for cheminformatics. Our "Mixfile" is an analog of the omnipresent "Molfile", and represents mixed substances in a hierarchical format that captures structure, name, quantity and other metadata in a way that conveniently represents order of mixing, and gracefully handles real world uncertanties. The Mixfile format has been designed in collaboration with the IUPAC working group to be used as a suitable input source for the Mixtures InChI (MInChI) notation. Having tools and data in Mixfile/MInChI form will open up mixture data to cheminformatics methods in the same way as Molfile/InChI has, allowing content to be accurately rendered, searched, linked and analyzed with all manner of derived algorithms.<br/><br/>One of the main problems with proposing a machine readable representation for mixtures is that all existing data is represented either as text or is stored in custom data formats that are not suitable for broad adoption. In order to bootstrap the data content problem we are developing a text extraction procedure for use on sources such as catalogs or organisation-wide inventories. We have tested this procedure by generating thousands of mixtures from publicly available catalog descriptions, and made the results available to the community. We have also created a graphical editor and manipulation/rendering libraries, which is also open source. The editor can be run as a desktop app or integrated into a web page. We will describe our progress toward integrating this new datatype, and the corresponding importing & editing tools, into the CDD Vault Electronic Lab Notebook.

Chemical mixtures: File format, open source tools, example data, and mixtures InChI derivative

2019 Fall National Meeting

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.