Spectral analysis of 1H coupled 13C spectra of the amino acids: Adaptive spectral library of amino acid 13C isotopomers and positional fractional 13C enrichments

Mika Tiainen (Corresponding Author), Hannu Maaheimo, Matthias Niemitz, Pasi Soininen, Reino Laatikainen

Research output: Contribution to journalArticleScientificpeer-review

14 Citations (Scopus)


The natural abundance 1H‐coupled 13C NMR spectra of all proteogenic amino acids were measured in D2O at pH* 1. The accurate 1H,13C spin‐spin coupling constants were analyzed using total‐line‐shape fitting. The obtained spectral parameters can be used to establish a spectral library of amino acid 13C isotopomers. The adaptive spectral library principle is introduced and discussed in this article. The simulated spectra can be applied to quantification of 13C isotopomer mixtures of amino acids and, thus, for exploring metabolic pathways. Also a protocol for amino acid 13C isotopomer metabolomic profiling in 13C labeled glucose feeding experiments is outlined. The approach is suggested to give invaluable information about positional fractional 13C enrichments, which are not easily available by any other method.
Original languageEnglish
Pages (from-to)125 - 137
Number of pages13
JournalMagnetic Resonance in Chemistry
Issue number2
Publication statusPublished - 2008
MoE publication typeA1 Journal article-refereed


  • NMR
  • 1H
  • 13C
  • amino acids
  • isotopomer distribution
  • isotopomers
  • spectral analysis
  • positional fractional enrichment
  • metabolic flux analysis

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