An approach to peak detection in GC-MS chromatograms and application of KNApSAcK database in prediction of candidate metabolites

作者：Oishi Takashi^*; Tanaka Ken ichi; Hashimoto Takuya; Shinbo Yoko; Jumtee Kanokwan; Bamba Takeshi; Fukusaki Eiichiro; Suzuki Hideyuki; Shibata Daisuke; Takahashi Hiroki; Asahi Hiroko; Kurokawa Ken; Nakamura Yukiko; Hirai Aki; Nakamura Kensuke; Altaf Ul Amin Md; Kanaya Shigehiko

来源：Plant Biotechnology, 2009, 26(1): 167-174.

DOI：10.5511/plantbiotechnology.26.167

• Metabolomics
• species-metabolite database
• mass spectrometry
• peak detection

Since 2004, we have developing a metabolite database concerning species-metabolite relations called KNApSAck, which currently contains 49,165 species-metabolite relations incorporating 24,847 metabolites. In the present study, we report current status of KNApSAcK database and it's application to metabolomics fields and propose a new algorithm for detecting fragmentations patterns in a complicated mixture such as a plant tissue and a new scheme for analyzing spectral information leading to peak annotation of GC-MS spectra. When considering samples corresponding to a variety of species in addition to model species, KNApSAcK DB has strong potential for contribution to metabolomics research by way of applying it not only to simple metabolite search but also to further metabolomics analysis.

• 出版日期2009-3-25