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Dokumenttyp:
journal article 
Autor(en):
Schymanski, EL; Meringer, M; Brack, W 
Titel:
Automated strategies to identify compounds on the basis of GC/EI-MS and calculated properties. 
Abstract:
The identification of unknown compounds based on GC/EI-MS spectrum and structure generation techniques has been improved by combining a number of strategies into a programmed sequence. The program MOLGEN-MS is used to determine the molecular formula and incorporate substructural information to generate all structures matching the mass spectral information. Mass spectral fragments are then predicted for each structure and compared with the experimental spectrum using a match value. Additional dat...    »
 
Zeitschriftentitel:
Anal Chem 
Jahr:
2011 
Band / Volume:
83 
Heft / Issue:
Seitenangaben Beitrag:
903-12 
Sprache:
eng 
Print-ISSN:
0003-2700 
TUM Einrichtung:
r Virologie