Information processing device, information processing method, and non- transitory computer-readable storage medium stored with information processing program

An information processing method, comprising

• an information processing device:
• generating an atom-coordinate image expressing atomic coordinates in a molecule;
• performing a Fourier transformation on the atom-coordinate image to produce power spectrum data;
• performing principal component analysis on the power spectrum data so as to derive, from the power spectrum, data principal component vectors expressing basis vectors of the power spectrum data and principal component scores expressing contained quantities of the principal component vectors;
• deriving index values expressing degrees of correlation between the principal component scores and a performance of the molecule;
• identifying any principal component vectors that correlate with the molecule performance based on the index values;
• and
• outputting principal component power spectrum data that is power spectrum data corresponding to the principal component vectors.

A non-transitory computer readable storage medium storing an information processing program that causes a computer to execute processing, the processing comprising:

• generating an atom-coordinate image expressing atomic coordinates in a molecule;
• performing a Fourier transformation on the atom-coordinate image to produce power spectrum data;
• performing principal component analysis on the power spectrum data so as to derive, from the power spectrum data, principal component vectors expressing basis vectors of the power spectrum data and principal component scores expressing contained quantities of the principal component vectors;
• deriving index values expressing degrees of correlation between the principal component scores and a performance of the molecule;
• identifying any principal component vectors that correlate with the molecule performance based on the index values;
• and
• outputting principal component power spectrum data that is power spectrum data corresponding to the principal component vectors.