Abstract
Prediction of metabolites in the peaks detected by liquid chromatography (LC) - mass spectrometry (MS) requires human insights to re-construct probable molecules from various information, such as 1) mass values on predicted ionization states, and origin of the peaks (13C isotopic, multivalent, or auto-fragmented peaks), 2) partial structure of metabolites deciphered by tandem MS/MS analysis and UV absorption, and 3) results of database and literature searching. Therefore, enormous time and labor have to be spent to predict all the peaks detected even in one analysis. This is one of major factors that restricts comprehensiveness of metabolites in the further data analyses. To accelerate understanding of matabolome obtained by LC-MS, we have constructed the database KOMICS (http://webs2.kazusa.or.jp/komics/) to store and reuse the annotation results. Here we report software PowerFT to accelerate annotations of the peaks detected by LC-Fourier transform ion cyclotron resonance (FT-ICR)-MS and the development of KOMICS.
