SGMS Meeting 2001

Important Additions to Computer Assisted Spectra Evaluation

Dr. F. Friedli and Dr. P. Kofel, SP CH-3098 Köniz

One year ago we reported on the same occasion an overview of the spectra evaluation package MassLib. The point was the large diversity of requirements brought into play by users with very different needs shaping this longlife product to become more and more comprehensive whilst remaining most advanced technologically and algorithmically. Quite frequently the real performance originally intended, -structure elucidation in the case of MassLib-, turned out not to be the decisive point for regular use. Therefore a number of new possibilities were added to MassLib during the last year. Not all of them are easily recognized to be important but as a matter of fact they are:

To run MassLib on a Windows/CITRIX based server for the intranet is now a proven solution. Special care was taken to prevent the easy duplication of the precious user libraries by program internal access control hindering list output of spectra of sensitive libraries and a modification of the standard file open box disabling the direct access to and hence the possibility for duplication of the library files themselves.

MassLib now treats GC/MS runs with retention indices automatically. This provides true identification based on the two independent variables: spectrum and chromatographic retention.
MassLib now stores postscript graphics as intermediate output to the disk and starts a batch process e.g. the conversion into the .pdf format and automatic mail to the chemist or simply a clear print.
Masslib now offers the automatic comparison of an analysis file against a reference file. The last year version was just able to compare individual spectra of two analyses.
MassLib now offers a quick visual structure check showing possible substructures interactively for any masspeak in mass spectra having a (hypothetical) structure assigned to.