| 摘要 |
<p><P>PROBLEM TO BE SOLVED: To provide a method etc. for proposing the chemical structure of a by-product to be generated by reaction even when the by-product is not isolated, or its generation quantity is extremely small. <P>SOLUTION: A compound structure proposal method comprises the steps: of inputting the chemical structural formula of one or more compounds and reaction conditions when the compounds react; preparing the chemical structural formula of a predicted product whose generation is predicted when the inputted compound reacts based on a reaction rule database; calculating the molecular weight of each predicted compound from the chemical structural formula of the predicted product; inputting the molecular weight of the compound whose structure is unclear generated when one or more compounds react; comparing the molecular weight of the calculated predicted product with the molecular weight of the compound whose structure is unclear, and picking up the predicted product whose molecular weight is matched with the molecular weight of the compound whose structure is unclear; and displaying the chemical structural formula of the predicted product whose molecular weight is matched. <P>COPYRIGHT: (C)2005,JPO&NCIPI</p> |
