Using I Lab via ChemSketch 

6.  To view the resultant spectrum, click View.  To save it as a file in .HSP format, click Save. 

Important 

To be able to view the spectrum you should have CNMR and/or HNMR 

Viewer installed.  These programs can be downloaded for free from our Web 

site.   

More information about this software can be found at: 

http://www.acdlabs.com/download/c_h_view.html

. 

In the case of PNMR and FNMR spectra, the results are represented in the form of the table and 

can be printed out or placed into the ChemSketch pad as a report. 

More details on predictors can be found in Chapter 4, ACD/I Lab Services. 

3.6.1.1 System Training 

For I Lab: Intranet Edition only!

ACD/I Lab: Intranet Edition allows you to select (an) additional user database(s) that will be used 

along with the internal database for predictions: 

ACD/I Lab: Intranet Edition contains a "self training" system, which increases the accuracy of 

prediction, the more you add data to your own user's database.  If you are not satisfied with the 

accuracy of spectra calculated for a new class of compounds, you can create and/or update with 

the help of your system administrator your own database with the experimental or literature 

chemical shifts.  The next time you use this database and make calculations for any new 

compound, the program automatically uses the information from both this database, as well as 

system databases, so that the accuracy of calculations is increased. 

I Lab Intra can improve the accuracy of your predictions by training the algorithm with your own 

data.  The following services support the training feature: CNMR, HNMR, LogP, pK

a

, LogD, 

Adsorption Coefficient, and Bioconcentration Factor. 

The training feature is available after I Lab is installed.  It contains sample databases.  I Lab Intra 

includes a simple administrative interface allowing you to add custom training databases.  Adding 

as well as enabling/disabling custom databases is the administrator s privilege. 

3.6.2  Calculating PhysChem Properties 

1.  Draw or import the structure for which you want to calculate a property.  If there is more than 

one structure in the drawing area, select the required one by clicking near it with the Select 

tool active. 

Note 

For the Naming service (IUPAC Name and Index Name), you can select several 

structures to be named. 

ACD/I Lab via ChemSketch  

User's Guide 

18