Deliverable Report D4.1 Analysis and Modelling Specifications

The eNanoMapper project aims to build an ontology and database to collate and describe data relevant for the development of “safe by design” Engineered Nanomaterials (ENMs). Work Package 4 will develop computational infrastructure capable to analyse and extract knowledge out of diverse types of ENM-related theoretical descriptors, experimental data and associated metadata, including provenance of experimental data and experimental conditions and protocols. This deliverable report defines the technical specifications of the eNanoMapper analysis and modelling infrastructure. More specifically, it describes the necessary adjustments to OpenTox APIs for descriptor calculation, clustering, predictive model building and model utilization and specifies the data analysis and modelling algorithms, methods and tools that will be implemented throughout the project to automate the meta-data analysis of results and to support users with obtaining meaningful conclusions in regard to the underlying chemical and biological mechanisms of toxicity of ENMs.