Bio-renewable Formulation Information and Knowledge Management System

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The project will build a demonstration information and knowledge management system (IKMS) to facilitate innovation withnew and replacement chemical materials from renewable biomass in formulated products. The IKMS will enable functionalingredients from simple transformations of feedstocks to be identified more quickly and recommend the best feedstocks fora particular function. If successful, it will repair a disconnection in the supply chain for exploitation of bio-based andrenewable materials as functional ingredients in formulated products, creating significant business benefit to thecommercial partners and, following dissemination and further development, to the UK bio-based materials sector andformulated products businesses as a whole. The demonstrator will focus on a search for bio-surfactant innovations, and willbe innovative in itself by both integrating several IT tools for the first time in a radical approach to formulated product design and by being the first of its kind to be applied across a chemical using industry supply chain.The ambition of the system is that it will collate and manage existing data with new data recovered from the experimentalmeasurements and use this to update the models applied by the search tools. An automated data-driven modelling tool willbe developed and integrated into the system for this purpose. As data is added and as models are improved, theperformance of the selection algorithms will improve along with the chances that the selected ingredient and formulationcandidates will meet downstream commercialisation criteria. It is important to note that modelling methods used here arequite different but complementary to those to be developed under application 33587-239245, which are physics-basedrather than data-driven, and will provide powerful capability for fast selection of novel chemistries against a subset of filtercriteria and provide mechanistic insights to sharpen these filters for better precision and better experimental assay design.To achieve its objectives, the project will extend the 101508 information model and add a repository to store formulationinformation (composition and assembly) and property data (experimental and computed) to complement the feedstock andtransformation repositories. The information model and repository will need to be chemically intelligent, use readilyextensible RDF and triple store technologies, and incorporate semantic search capabilities to facilitate integration.Modelling tools will be adapted and implemented using modern machine learning methods to find the mathematicalrelationships between ingredient structure and properties, and between formulation composition and assembly withapplication performance. The models will be built on data created during the project and added to the 101508 modelrepository. The 101508 tools for enumerating ingredient options (from feedstocks and chemical transformation processes)will be extended to enumerating formulations (from ingredients and assembly processes). The enumeration tools will becoupled to a global many-objective search tool using diversity or chemical structure/formulation composition/assembly -property models for efficient exploration of the combinatorial ingredient/formulation space.We will also develop tools to help maintain and grow the IKMS with minimal overhead to future projects. These includesemantic search and semi-automated extraction of appropriate data from literature and other available resources, and forontological integration and semi-autonomous building of ontologies where these do not exist.In order to demonstrate how this system will work in practice, novel bio-surfactants identified in 101508 will be made andtheir properties measured, a selected sub-set formulated and evaluated and the data and derived models used to driveanother cycle of bio-surfactant selection and formulation optimisation.