AMDORAP: Non-targeted metabolic profiling based on high-resolution LC-MS

Background: Liquid chromatography-mass spectrometry (LC-MS) utilizing the high-resolution power of an orbitrap is an important analytical technique for both metabolomics and proteomics. Most important feature of the orbitrap is excellent mass accuracy. Thus, it is necessary to convert raw data to accurate and reliable m/z values for metabolic fingerprinting by high-resolution LC-MS. Results: In the present study, we developed a novel, easy-to-use and straightforward m/z detection method, AMDORAP. For assessing the performance, we used real biological samples, Bacillus subtilis strains 168 and MGB874, in the positive mode by LC-orbitrap. For 14 identified compounds by measuring the authentic compounds, we compared obtained m/z values with other LC-MS processing tools. The errors by AMDORAP were distributed within ±3 ppm and showed the best performance in m/z value accuracy. Conclusions: Our method can detect m/z values of biological samples much more accurately than other LC-MS analys...

• Type: Journal
• Year: 2011
• Where: BMCBI
• Authors: Hiroki Takahashi, Takuya Morimoto, Naotake Ogasawara, Shigehiko Kanaya
• Keywords: Biometrics, BMCBI 2011, Liquid Chromatography Mass Spectrometry, Magnetic Resonance Spectroscopy, Nuclear Magnetic Resonance Spectroscopy