Chemoinformatics of high resolution mass spectra

Abstract

The one topic is on the fragmentation library of ESI-MS/MS data. MassBank, a mass spectral database, collects high resolution mass spectra of ESI-MS/MS that analyzed biochemical compounds (‹ 1200 u) on various analytical conditions. The molecular formula of fragment ions, the chemical bonds cleaved, and their degradation sequences were exactly assigned and were collected on the MassBank fragmentation library. An application of the library will be discussed. The other is on the hashing of spectral data. These days several mass spectral databases are available. It is, however, hard to search mass spectra through the databases because each database adopts its own record formats different from others. This makes their users hard to search the target data.　We developed a hashing method, SPLASH, of mass spectra by an international collaboration. More than 500 thousands data have implemented the SPLASH data currently. The hashing algorithm will be shown.