S Report 77-11 Stanford -- KSL

Report 77-11 Structure Elucidation Based on Computer S Stanford -- KSL Analysis of High and Low Resolution Mass Spectral Data. A tremendous effort has been directed toward development of advanced instrumentation for mass spectrometrlc analysis. Advancements include everincreasing sensitivities and resolving powers, new ionization techniques, metastable ion probes of ion decomposition and structure and computer systems for rapid acquisition and reduction of data. We sometimes lose sight of the fact that these developments are designed to provide information about chemical and biochemic,a1 structures at greater TeTTE--aTrin greater detail than previously available. The ultimate goal in most research in mass spectrometry is to provide powerful tools for molecular structure elucidation, either directly, by exploitation of existing techniques, or indirectly by development of new techniques. Concurrently, several computer-based techniques designed to assist chemists in the analysis and interpretation of mass spectral data have been developed. Reprinted with permission from Smith, Dennis H. and Carhart, Raymond E. in "High Performance Mass Spectrometry: Chemical Applications," Michael Gross, Ed., in ACS SYMPOSIUM SERIES, No. 70; American Chemical Society: Washington, D.C., 1978, pp.325-347. Library search procedures (2) and their extensions (I) or attern recoviitioz programs (4) may provide clues to t e identity of the structure or be used to determine the structure uniquely. A computer program for analysis of spectra based on classspecific fragmentation rules, is available (5). There are several reasons or this lag: There is no formal theory.