Table of Contents
Before You Begin .............................................................................................. iv
1.
Introduction................................................................................................ 1
1.1
What is ACD/I Lab ............................................................................................... 1
1.1.1
ACD/Public I Lab........................................................................................................ 1
1.1.2
ACD/I Lab: Intranet Edition ........................................................................................ 1
1.2
What's New in 8.0 ................................................................................................ 1
1.2.1
HNMR DB................................................................................................................... 1
1.2.2
CNMR DB................................................................................................................... 2
1.2.3
FNMR DB ................................................................................................................... 2
1.2.4
PNMR DB ................................................................................................................... 2
1.2.5
Connection to ACD/I Lab: Intranet Edition ................................................................. 2
1.2.6
Redesigned Options................................................................................................... 2
2.
Quick Start ................................................................................................. 3
2.1
Objectives ............................................................................................................ 3
2.2
Connecting to I Lab.............................................................................................. 3
2.2.1
Prerequisites .............................................................................................................. 3
2.2.2
Connection Options.................................................................................................... 4
2.2.3
Guest Access ............................................................................................................. 6
2.3
Generating Name with the IUPAC Name Free Service ....................................... 6
2.4
Viewing Results (Task Manager) ......................................................................... 9
2.5
Logging Out........................................................................................................ 11
3.
Using I Lab via ChemSketch .................................................................. 12
3.1
Objectives .......................................................................................................... 12
3.2
Registering ......................................................................................................... 12
3.3
Demo Keys......................................................................................................... 14
3.3.1
To Obtain the Demo Key.......................................................................................... 15
3.4
Activating Your I Lab Account............................................................................ 15
3.5
Logging In .......................................................................................................... 16
3.6
Calculating Properties ........................................................................................ 16
3.6.1
Predicting a Spectrum .............................................................................................. 16
3.6.1.1
System Training ................................................................................................ 18
3.6.2
Calculating PhysChem Properties ........................................................................... 18
3.7
Searching a Database........................................................................................ 19
3.7.1
Similar Structure Search .......................................................................................... 19
3.7.1.1
Similarity Coefficients........................................................................................ 21
3.7.2
Substructure Search................................................................................................. 22
3.8
Subscribing for Services .................................................................................... 26
4.
I Lab Services .......................................................................................... 28
4.1
Objectives .......................................................................................................... 28
4.2
HNMR Predictor ................................................................................................. 28
4.3
CNMR Predictor ................................................................................................. 29
4.4
PNMR Predictor ................................................................................................. 29
4.5
FNMR Predictor ................................................................................................. 30
4.6
NNMR Predictor ................................................................................................. 30
4.7
Search CNMR DB .............................................................................................. 31
ACD/I Lab via ChemSketch
User's Guide
i