The description of this model can be accessed through the following page:
https://preadmet.webservice.bmdrc.org/activitycoefficient_mainpage/modeldescription/
To predict the activity coefficient value, you should upload your structure files for cation, anion, and solute. The prediction will be performed with uploaded molecules and multiple temperature values. On this page, the temperature array for multiple temperature values is constructed based on three temperature parameters (Starting Temperature, End Temperature, Number Of Points). The ‘Starting Temperature’ indicates the minimum/maximum value of temperature. The ‘End Temperature’ indicates the maximum/minimum value of temperature. The ‘Number Of Points’ designates how many temperature points will be generated between the starting temperature and end temperature. Here is a usage example:
Starting Temperature: 313.15K
End Temperature: 333.15K
Number Of Points: 5
After input three parameters, please click the ‘Save’ button. Then, the temperature string will appear next to the ‘Save’ button as the following form :
313.15,333,15,5
If you uploaded all of the required molecules (cation, anion, solute), the submit button will be activated.
In this case, the prediction is performed for the following five temperature values;
313.15K, 318.15K, 323.15K, 328.15K, 333.15K
If there is no error, you can see the result table and download it in the ‘CSV’ format within 5 seconds.
When you want to get the test molecule set, please press the ‘Perform Test Prediction’ and download them after the result table is constructed.