Mass Spectrometry
Online ISSN : 2186-5116
Print ISSN : 2187-137X
Original Article
Molecular Formula Identification Using Isotope Pattern Analysis and Calculation of Fragmentation Trees
Kai DührkopFranziska HufskySebastian Böcker
Author information
JOURNALS FREE ACCESS FULL-TEXT HTML

2014 Volume 3 Issue Special_Issue_2 Pages S0037

Details
Abstract

We present the results of a fully automated de novo approach for identification of molecular formulas in the CASMI 2013 contest. Only results for Category 1 (molecular formula identification) were submitted. Our approach combines isotope pattern analysis and fragmentation pattern analysis and is completely independent from any (spectral and structural) database. We correctly identified the molecular formula for ten out of twelve challenges, being the best automated method competing in this category.

Information related to the author
© 2014 The Mass Spectrometry Society of Japan
Previous article Next article
feedback
Top