CX-ASAP: A high throughput tool for the serial refinement and analysis of crystallographic data collected under varying conditions

25 August 2022, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

Abstract CX-ASAP is a new open-source software project designed to greatly reduce the time required analysing crystallographic data collected under varying conditions. Scripted in Python3, CX-ASAP can automatically refine, finalise and analyse data collections with wide-ranging temperatures/pressures etc. This is done by use of a reference structure, allowing for quick identification of problems, phase changes and even model comparison. The modular design means that new features and custom scripts can be easily added, tailoring the capabilities to the specific needs of the user. It is envisioned that CX-ASAP will help close the growing gap between fast collection times and slow data finalisation.

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