| 摘要 |
PROBLEM TO BE SOLVED: To efficiently and precisely narrow down compound candidates on the basis of a mass analysis result for an unknown compound.SOLUTION: A compound identification method includes the steps of: extracting composition formula candidates from molecular weight obtained from an actually-measured mass spectrum to an unknown target compound, and calculating a composition score based on a degree of coincidence between a theoretical mass value and an actually-measured mass value for each composition formula candidate (S2 to S4); providing a composition formula to a compound database and extracting chemical structural formula candidates for each composition formula candidate, and using an attribution result of a peak on MS(m is 2 to n) spectra to calculate a partial structure score based on a degree of coincidence between a partial structure in a structural formula and a product ion for each chemical structural formula candidate (S5 to S6); and calculating a total score from the composition score and the partial structure score, sorting out and ranking the compound candidates corresponding to the chemical structural formula candidates on the basis of the total score, and displaying the narrowed-down compound candidate with the respective total score (S7 to S9). |
