Computer‐aided interpretation of mass spectra. STIRS prediction of rings‐plus‐double‐bonds values
- 1 January 1977
- journal article
- research article
- Published by Wiley in Journal of Mass Spectrometry
- Vol. 12 (1) , 53-54
- https://doi.org/10.1002/oms.1210120115
Abstract
The number of rings‐plus‐double‐bonds (R + DB) in an unknown molecule can be predicted from its mass spectrum using the ‘Self‐Training Interpretive and Retrieval System’.2 The average R + DB value of the 15 compounds selected by the overall match‐factor (highest MF11.0 values) predicts the R + DB value of the unknown within ±1 of the correct value for predictions between 0 and 4 in 87% of the cases, and within ±2 for predictions between 5 and 11 for 77% of the cases.Keywords
This publication has 4 references indexed in Scilit:
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- Computer‐aided interpretation of mass spectra. Information on substructural probabilities form stirsJournal of Mass Spectrometry, 1976
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- Computer-aided interpretation of mass spectra. III. Self-training interpretive and retrieval systemJournal of the American Chemical Society, 1973