The built-in library editor allows users to create and maintain their own libraries. The package also includes a structure editor which can be used to draw, display and plot chemical structures and structure queries. Automatic optimization assists the user in setting up the calibration models. The results of a chemometric model can easily be displayed in graphical form or as a report. A series of set up screens guide the user through the library building and verification process.
Customized macros permit easy operation for even unskilled personnel.
Cluster analysis routines allow the user to graphically verify the quality of a reference database in the form of a dendrogram. The conformity test is a two-step process. The first step involves measuring several spectra of a production sample that is known to be within specification . An average spectrum and a standard deviation spectrum are generated. The latter defines a statistical region around the spectrum as an acceptance region .