Estimation method, computer program, and information processing apparatus

An estimation method for estimating a retention time of a specific target component in chromatography using a specific stationary phase and a specific mobile phase, the method comprising:

• a step of acquiring Hansen Solubility Parameters (HSP) of the specific target component;
• a step of acquiring respective HSPs of the specific stationary phase and the specific mobile phase;
• and
• a step of acquiring an estimation result of an index related to the retention time of the specific target component by inputting the respective HSPs of the specific target component, the specific stationary phase, and the specific mobile phase into a machine learning model,
• wherein the machine learning model has been subjected to a machine learning process with respective HSPs of a target component, a stationary phase, and a mobile phase as explanatory variables and an index related to the retention time of the target component as an objective variable,
• wherein the specific mobile phase comprises a plurality of solvents,
• wherein a proportion of each of the plurality of solvents in the specific mobile phase is set for each of a plurality of unit times,
• wherein the estimation result of the index is a retention time, and
• wherein the step of acquiring the estimation result of the index of the specific target component comprises:
• selecting one unit time from the plurality of unit times;
• acquiring the estimation result of the index for the selected one unit time;
• calculating a moving distance in a column of the specific target component based on the estimation result of the index acquired for the selected one unit time;
• and
• performing a switching of the selected one unit time,
• wherein, in the step of acquiring the estimation result of the index of the specific target component,
• the switching is performed until a cumulative value of the moving distance reaches a predetermined column length, and
• a cumulative value of the unit times when the cumulative value of the moving distance reaches the predetermined column length is acquired as a final estimation result.

An estimation method for estimating Hansen Solubility Parameters (HSP) of a substance, the method comprising:

• a step of acquiring a SMILES notation of the substance;
• and
• a step of acquiring an estimation result of the HSP of the substance by inputting the SMILES notation of the substance into an estimation model having an LSTM (Long Short Term Memory),
• wherein the estimation model has been subjected to a machine learning process with a SMILES notation as an explanatory variable and an HSP as an objective variable.