Computing positional isotopomer distributions from tandem mass spectrometric data

Ari Rantanen (Corresponding Author), Juho Rousu, Juha T. Kokkonen, Virpi Tarkiainen, Raimo A. Ketola

Research output: Contribution to journalArticleScientificpeer-review

21 Citations (Scopus)


The isotopomer distributions of metabolites are invaluable pieces of information in the computation of the flux distribution in a metabolic network. We describe the use of tandem mass spectrometry with the daughter ion scanning technique in the discovery of positional isotopomer distributions (PID). This technique increases the possibilities of mass spectrometry since given same fragment ions, it uncovers more information than the full scanning mode. The mathematics of the new technique is slightly more complicated than the techniques needed by full scanning methods. Our experiments, however, show that in the practice the inadequancy of the fragmentation of amino acids in the tandem mass spectrometer does not allow uncovering the PID exactly even if the daughter ion scanning is used. The computational techniques have been implemented in a MATLAB appication called PIDC (Positional Isotopomer Distribution Calculator).
Original languageEnglish
Pages (from-to)285-294
JournalMetabolic Engineering
Issue number4
Publication statusPublished - 2002
MoE publication typeA1 Journal article-refereed


  • flux analysis
  • isotopomer distribution
  • tandem mass spectrometry


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