1C-O2-1820 PDF
Sirius2をつかった組成式の推定
Sirius2 is a Java-based software tool with a graphical user interface for prediction of molecular formulas of small molecules detected using high-resolution mass spectrometry (MS). The candidate formulas that are matched to an accurate mass of the detected molecule are ranked by intensity ratios of stable-isotope peaks1). In cases that tandem MS spectra are obtained for the molecule, a fragmentation tree that represents a generation schema of the product ion peaks is constructed for the estimation of the formula2). The analysis is processed without external databases such as compound structures and MSn spectra. Sirius2 won a prize of the best automated tool for formula prediction section (Category 1) in the CASMI 2013 challenge3). The software has been developed and maintained in Friedrich-Schiller university Jena, Germany, being supervised by S. Böcker.
In this talk, I will briefly show how to use Sirius2. In addition to the two key functions mentioned above, the tool provides other supportive functions such as picking up MS spectra from liquid chromatography-MS data imported, and assigning the compounds to the predicted formulas.