Crystalline phase identification method, crystalline phase identification device, and crystalline phase identification program

A crystalline phase identification device for identifying crystalline phases contained in a sample by a powder diffraction pattern of the sample with use of a database storing information on peak positions and peak intensities of a plurality of crystalline phases, the crystalline phase identification device comprising:

• a whole pattern fitting unit that subjects a first diffraction pattern which is the powder diffraction pattern of the sample to whole pattern fitting with use of crystalline phase information contained in the sample which is information on the crystalline phase(s) already identified to calculate a theoretical diffraction pattern of the crystalline phase(s) already identified;
• a residual information generating unit that generates residual information on the sample on basis of a difference between the theoretical diffraction pattern of the crystalline phase(s) already identified which is calculated in the whole pattern fitting unit, and the first diffraction pattern;
• and
• a residual information search and matching unit that compares the residual information generated in the residual information generating unit with the peak positions and the peak intensities of the plurality of crystalline phases stored in the database to select a new crystalline phase contained in the sample from the plurality of crystalline phases stored in the database.

A non-transitory computer readable medium storing a crystalline phase identification program for identifying crystalline phases contained in a sample by a powder diffraction pattern of the sample with use of a database storing information on peak positions and peak intensities of a plurality of crystalline phases, the crystalline phase identification program causing a computer to function as:

• a whole pattern fitting unit that subjects a first diffraction pattern which is the powder diffraction pattern of the sample to whole pattern fitting with use of crystalline phase information contained in the sample which is information on the crystalline phase(s) already identified to calculate a theoretical diffraction pattern of the crystalline phase(s) already identified;
• a residual information generating unit that generates residual information on the sample on basis of a difference between the theoretical diffraction pattern of the crystalline phase(s) already identified which is calculated in the whole pattern fitting unit, and the first diffraction pattern;
• and
• a residual information search and matching unit that compares the residual information generated in the residual information generating unit with the peak positions and the peak intensities of the plurality of crystalline phases stored in the database to select a new crystalline phase contained in the sample from the plurality of crystalline phases stored in the database.