Crystal structure analysis method, crystal structure analysis device, and crystal structure analysis program

A crystal structure analysis device that identifies a crystal structure on the basis of a plurality of samples, said device comprising:

• a radiation source that emits radiation;
• a radiation incidence means that causes the radiation emitted from the radiation source to be incident on the samples;
• a sample drive device that moves the samples;
• a detector that detects radiation diffracted by the samples;
• a mathematical operation processing unit that controls the actions of the radiation source, the radiation incidence means, the sample drive device, and the detector and executes a mathematical operation for crystal structure analysis on a signal outputted by the detector;
• and
• a program that instructs the mathematical operation processing unit to perform a crystal structure analysis procedure,
• wherein the program causes the mathematical operation processing unit to execute the following steps:
• a data acquisition step in which each of the plurality of samples are irradiated with radiation while the angle of incidence of the radiation is continuously changed by rotating the sample, whereby diffraction spot intensities and degrees of reliability for a plurality of crystal lattice planes in the individual samples are determined and data is acquired;
• a merging determination step in which whether or not to perform merging, which is a process of combining multiple sets of data into one, is determined for each individual piece of data on the basis of a merging criterion;
• a merging execution step in which merging, which is a process for combining multiple sets of data into one, is performed on data for which it was determined that merging is to be performed;
• and
• a crystal structure determination step in which a crystal structure is determined according to merged data obtained as a result of the merging.

A program that instructs a crystal structure analysis procedure to be performed, in which a crystal structure is determined on the basis of a plurality of samples, said program causing a computer to execute the following procedures:

• a procedure in which each of the plurality of samples are irradiated with radiation while the angle of incidence of the radiation is continuously changed by rotating the sample, whereby diffraction spot intensities and degrees of reliability for a plurality of crystal lattice planes in the individual samples are determined and data is acquired;
• a procedure in which whether or not to perform merging, which is a process of combining multiple sets of data into one, is determined for each individual set of data on the basis of a merging criterion;
• a procedure in which merging, which is a process for combining multiple sets of data into one, is performed on data for which it was determined that merging is to be performed;
• and
• a procedure in which a crystal structure is determined according to merged data obtained as a result of the merging.