Reporting of experimental data for development and validation of chemical kinetic models

摘要

Presented is PrIMe Experiment, the format for reporting experimental data relevant to chemical kinetic modeling. The format prescribes the data items necessary for identifying experimental apparatus, conditions, measurement technique, the measured values, and bibliographic references. This format i s designed to provide the means of unambiguous and flexible way of reporting the uncertainties in experimental setup and measurements. The format described here is implemented in the experimental data collection of PrIMe kinetics data warehouse as the Extensible Markup Language (XML) Schema, where it provides for automated enforcing of submitted data structure compliance to the format. In the spirit of XML, the format is extensible, providing the space for modification and extension to accommodate yet unforeseen data, without corrupting the existing database. The PrIMe Experimental Data collection based on the described format implements data search queries and the concurrent versioning control. It is designed for dynamic, community-updated, community-maintained archival of experimental data to be used for numerical analysis of complex reacting systems and (automated) design and validation of chemical kinetic models.