Poster Presentations
Day 3, June 12（Fri.） Room P (5F 501+502)
- 3P-02
Database construction for ambient ionization
(AMR)
oMotoshi Sakakura, Teruhisa Shiota, Fumihiko Usui
We constructed a database framework designed to infer compound-level information from substances detected in complex samples. This approach aims to support the interpretation of mass spectra acquired without pretreatment steps such as chromatography, particularly in analyses using ambient ionization techniques. Because such spectra often originate from multiple coexisting components, conventional identification strategies based solely on mass information may be insufficient for reliable compound assignments.
In this presentation, we introduce a database-driven inference strategy that narrows down candidate compounds associated with detected substances and assists in compound prediction. The proposed approach is also applicable to measurements using single quadrupole mass spectrometers, where only nominal mass information is typically available and structural characterization through MS/MS or high-resolution accurate mass measurements cannot be performed.