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We achieve automated and reliable annotation of lipid species and their molecular structures in high-throughput data from chromatography-coupled tandem mass spectrometry using decision rule sets embedded in Lipid Data Analyzer (LDA; http://genome.tugraz.at/lda2). Using various low- and high-resolution mass spectrometry instruments with several collision energies, we proved the method's platform independence. We propose that the software's reliability, flexibility, and ability to identify novel lipid molecular species may now render current state-of-the-art lipid libraries obsolete.

The thermal condensation of phosphoryl triamide was reinvestigated and analyzed with ESI-MS as well as 31P- and 1H-NMR spectroscopy in the solid state and in solution. Our results indicate that strongly crosslinked polymers are formed even at temperatures lower than 300 °C; and, furthermore, evidence for facile partial hydrolysis of oligomeric condensation products on contact with water has been established using ESI-MS/MS.