Again, a test should open the file in SpecManager just by double-clicking on it. This is because our calculations involve algorithms based on large numbers of compiled spectral data drawn from the public domain. As we compile more data this may change with time. As solvents used in C13 experiments contain carbons they always add lines to the spectrum and always at the same positions. It is therefore easy to provide the exact lines for these solvents in our predicted spectrum.
Solvents do however affect the positions of the shifts for the actual solute.
These solvent effects are very difficult to predict in the absence of large amounts of published data that we normally require for writing algorithms. During our data entry we have adopted stringent procedures by which to screen the data prior to database inclusion. Briefly, this delta error reflects the maximum deviation between the chemical shift value used to compose final spectrum and the experimental chemical shift from the internal database for the fragment that was similar to the corresponding fragment in your structure. From the File menu, choose Import. You will see the variety of input files available.