Appending Data

For institutions with their own pKa data, pKa-Prospector provides a means of folding that data into the user interface. It can live side by side with the IUPAC data.

Under the “File” menu there is an “Import Data…” dialog which will guide the user through the import process. The user has the option to name the imported database.

Data Loader

Data Loader

Data Formatting

In order for pKa-Prospector to properly import institutional data, the data must first be in an oeb or sdf file format with the desired measurement data set in SD data fields. The file is initially loaded through the dialogs “Open a file…” combo box. The application will then inspect the first 10 molecules to get a list SD data tags.

Data Mapping

The application requires that the various file SD data tags get associated to their corresponding properties. This is accomplished by using the pull down combo boxes. As any given data tag is assigned it will be removed from the lists under the other properties.

pKa Value: This is the only required data field; all others can have assumed default values. This field must be in a decimal format such that it can be converted using “float pka = atof(...);

Temp: Much like “pKa Value” this field must be easily converted to a float. The “Default Value” column is the value which will be assigned if there is no data tag assigned or if the assigned data tag is missing.

Ionization: This field must match the literal strings “Acid”, “Base”, “Excited” or “Unknown”. Much like temperature the default value can be set as well.

Assessment: This field must match the literal strings “reliable”, “uncertain”, or “approximate”. The default assignment can be set as well.

Aqueous: This fields indicates whether or not the pKa measurement was determined in aqueous solution. This field must be “0” or “1” for false or true satisfying “bool aqueous = (bool) atoi(...);

Extra Data

pKa-Prospector also allows for importing of extra data tags to be displayed along within results table. This may be useful in some cases, for example if a molecule or measurement is associated with a particular corporate id.