Automation of data analysis in High-Troughput Experimentation using WebChembase server application

ESOC 2021. European Symposium on Organic Chemistry. Virtual Mini Symposium. July 2021

Elisabeth Ortega-Carrasco, Jenny Desantis, Stefano Bonciarelli, Laura Goracci, Ismael Zamora


High-throughput experimentation is nowadays a well-known technique useful to design large arrays of experiments on microscale, accelerating the exploration of reaction conditions in order to find the most appropriate combination of reaction constituents efficiently.1

General HTE workflows include the use of HPLC and UPLC, frequently with MS detection to generate results quickly. Additional structural information provided by HRMS can be useful to properly identify reaction products.2 However, the large amount of data generated in HTE can be overwhelming if scientists do not have the appropriate software devoted to this task.

In the present work, an automatic workflow covering completely the HRMS processing and analysis steps using WebChembase application server will be shown. The complete workflow starts by processing HRMS data from a local (HRMS computer, scientist laptop, …) or remote (network drive, AWS Bucket, UNIFI server,…) folder using MassChemSite (Molecular Discovery, Ltd) 2 in background. Then, processing results will be loaded into WebChembase server and later automatically analyzed applying the conditions predefined by the user. Final results can be later summarized in a report generated once the experiment data is processed.

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