The Pistoia Alliance’s methods database project: Instrument, chromatographic data system, and vendor-agnostic digital transfer of machine-readable high-performance liquid chromatography-ultraviolet methods using the allotrope data format

The Pistoia Alliance has successfully completed a pilot on the digital transfer of analytical High-Performance Liquid Chromatography (HPLC) methods and results between chromatography data systems (CDS) via a central data storage system using a standardized machine-readable data format, which transforms methods from paper documents to digital instructions. Critical method and result parameters in two example CDSs have been harmonized with a novel ontology and RDF-based graph data model created in this work. The authors will demonstrate how this new degree of data standardization can simplify data exchange day to day in the laboratory, and describe how the embedded semantics will position scientists to perform on-demand modern queries of data that has been automatically aggregated across vendor solutions. The developed solution was successfully tested at the analytical labs at Merck Sharp & Dohme LLC, a subsidiary of Merck & Co., Inc., Rahway, NJ, USA (MSD) and GSK, Stevenage, UK where there has been an effective transfer of HPLC information between different systems and sites to prove the concept and initial use cases. The work also begins to demonstrate the potential to realize many other use cases such as a series of critical improvements to current method transfer that eliminate the manual keying of data to reduce risk, steps, and error while improving overall flexibility.