ISSN:
0030-493X
Keywords:
Chemistry
;
Analytical Chemistry and Spectroscopy
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The characteristic ion data classes of the ‘Self-Training Interpretive and Retrieval System’ have been modified to test the effect of number of ions, even-and odd-electron ion requirement, over-lapping mass ranges and arithmetic combinations of the rankings found by several data classes. Statistical methods were applied to evaluate the performance achieved for 202 substructures using a reference file of 18 806 spectra of different compounds and testing at least 373 compounds for each substructure. A Linear combination of the new characteristic ion data classes gave 47% recall with 98% prediction reliability, a substantial improvement over the performance of the previous system. The use of overlapping mass ranges was the most important factor in the improved performance, increasing the recall for 42 of the substructures. Three examples illustrate the utility of the improved system.
Additional Material:
5 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/oms.1210110513
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