Techniques Chapter
Applicability: Cranium, Synapse (core versions 0315+)

The Techniques Chapter is found in knowledge base documents. The chapter manages code, parameters, group contributions and interaction parameters for the physical property estimation techniques used by Cranium and Synapse.

Typical Usage
  • All estimation techniques and calculations are stored in the Techniques chapter. You may need to examine a technique's estimation model, parameters or group contributions to determine why a selected technique may not be generating an estimate.
  • The Technique Evaluation dialog provides graphs and statistics useful in determining the applicability and accuracy of a particular technique for a particular class of chemicals or mixtures.
  • The chapter's commands enable you to manually select which estimation techniques should be used to generate estimates for a particular physical property.
Chapter Sections

The chapter's datapane is divided into eight sections:

Section Description
Descriptive Information Section contains fields for specifying the property being estimated and the general reference for the estimation technique.
Model Information Section contains fields for the technique's applicability code and model code.
Parameter Values Section contains fields for labeling each parameter (specifying a name and short description) and entering parameter values.
Group Categories Section certain estimation techniques, e.g., UNIFAC, collect groups into categories and then specify a contribution for the category instead of the individual groups. This section contains a field used to assign a category to each of the technique's groups.
Group Contributions Section contains fields for assigning the contribution of technique groups and assigning explicit priorties for each group.
Binary Interaction Parameters Section contains a field for assigning the interaction parameters for pairs of chemicals.
General Notes Section used to store any general notes about the current reference. Often a brief summary of the technique's capabilities and accuracy is entered in this field.
Associated Documents Section used to store links to any documents associated with the current technique.
Chapter Commands

The Techniques chapter has commands for reporting, evaluating estimation techniques, analyzing groups and specifying manual technqiues. These commands are available from the chapter's Commands menu.

  • Report Technique Properties: activates the Report Properties Dialog that enables you to select technique properties and attributes to add to an open Report Document. (Also see documentation on Reporting Properties.
  • Show Valued Properties: activates the Valued Properties Dialog: which lists the current technique's properties and attributes that have one or more values.
  • Properties Estimated: activates the Properties Estimated Dialog which lists all the physical properties known to the application and the techniques available to estimate each property.
  • Specify Manual Techniques: activates the Manual Mode Techniques Dialog which enables you to choose which estimation technique will be used to estimate a specific physical property.
  • Evaluate Technique: uses the current technique to estimate the physical property of every chemical or mixture present in the current knowledge base. The command then activates the Technique Evaluation Dialog that provides various tools for analyzing the results of the estimations.
  • Structure Functions: activates the Structure Functions Dialog which provides various tools for analyzing the ring counts and position counts. The results of this analysis is often very help when testing newly entered group contribution techniques.
  • Groups Occurrence: activates the Group Occurrences Dialog which displays the occurrence of each of the technqiue's groups in a selected chemical structure. Note that this dialog shows "occurrences". Thus, the groups shown may structurally overlap each other. These results are very useful for "debugging" group contribution techniques.
  • Dissect Molecules: activates the Chemicals Dissection Dialog which dissects the selected chemicals' structures into sets of groups.
  • Dissect Molecule: activates the Group Dissection Dialog which dissects the selected chemical's structure into a set of groups.
  • Go To Reference: changes to the page in the current document's Reference Chapter showing information about this technique's reference. A technique's reference is entered into the Descriptive Information Section's Reference field.
  • Show Reference: retrieves the reference stored in the current technique's Reference Field and opens the reference's associated document.
Common Commands

The menubar provides numerous other commands for navigation, bookmarking, file operations, units conversion, etc. See the documentation on Common Commands for details.

Related Documentation
Topic Description
Getting Started using Synapse provides a quick tour of Synapse's capabilities including examples of chemical product design.
Getting Started using Cranium provides a quick tour of Cranium's capabilities including a discussion of structure editing.
Estimating Chemical Properties a short video demonstrating how to estimate the physical properties of chemicals using either Synapse or Cranium.
Estimating Mixture Properties a short video demonstrating how to estimate the physical properties of mixtures using either Synapse or Cranium.