Researchers at RIKEN and the University of Tokyo have succeeded in developing a technology that can pre-evaluate the results of single crystal structure analysis obtained over several hours to several days from preliminary data measured in minutes.
Single crystal structure analysis, which irradiates a sample with X-rays to measure thousands to tens of thousands of data and obtains three-dimensional structural information by computer processing, is a method widely used in academic research and industrial research. ..
On the other hand, it takes several hours to several days to measure the data required for analysis.Therefore, based on the results of preliminary measurement, which is usually performed in a few minutes, samples are selected and measurement conditions are set for which analysis results suitable for the purpose of the research are expected. It is said that it is done by the person's "intuition and experience".
This research group aims to improve the accuracy and efficiency of single crystal structure analysis, and replaces "intuition and experience" by skilled researchers with statistical analysis to select appropriate samples and set measurement conditions. Developed the technology for.In this development, we applied "Bayes inference" (a reverse process statistical analysis method for estimating the cause from the results), which is one of the statistical analysis techniques, and made it possible to estimate the crystal structure parameter values from the data obtained by preliminary measurement. ..As a result, even an inexperienced researcher can pre-evaluate the analysis results obtained from the selected sample and the quality of the data obtained under the set measurement conditions without relying on "intuition and experience".Preliminary evaluation makes it possible to efficiently select samples and set measurement conditions suitable for the purpose of the research.
In addition, since all of this pre-evaluation can be performed on a computer, it is expected that automation technology will be developed in which a computer judges and executes experiments necessary for analysis, which have been performed artificially in the past, on behalf of a person. It is supposed to be done.
Paper information:[Scientific Reports] Inference-assisted intelligent crystallography based on preliminary data
