Lipid Data Analyzer: Decision rule set development by lipid standards of known constituent fatty acyl and/or alkyl/1-alkenyl chains and their respective sn-positions (Control experiment 1)

Lipid Data Analyzer (LDA; http://genome.tugraz.at/lda2) provides automated and reliable annotation of lipid species and their molecular structures in high-throughput data from chromatography-coupled tandem mass spectrometry using embedded rule sets. Using various low- and high-resolution mass spectrometry instruments with several collision energies, the method's platform independence is proved. 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 basic fragment rules are based on published results. From the experimental data, the rules were adapted and extended by visual inspection of spectra. Detectable fragments, mandatory fragment derived intensity rules, and extracted decisive differences for many isobaric subclasses/adducts were all identified. In addition, intensity relationships characteristic for sn-position assignment were determined.

Control experiment 1 assays can be found in the current study MTBLS394.
Control experiment 2 assays can be found in study MTBLS391.
Control experiment 3 assays can be found in study MTBLS398.
Murine liver lipidome experiment assays can be found in study MTBLS396.
LipidBlast benchmarking assays can be found in study MTBLS397.
HCD characterization and regioisomer detection assays can be found in study MTBLS462.