title: HPLC Retention time prediction for metabolome analysi.
abstract: Liquid Chromatography Time-of-Flight Mass Spectrometry (LC-TOF-MS) is widely used for profiling metabolite compounds. LC-TOF-MS is a chemical analysis technique that combines the physical separation capabilities of high-pressure liquid chromatography (HPLC) with the mass analysis capabilities of Time-of-Flight Mass Spectrometry (TOF-MS) which utilizes the difference in the flight time of ions due to difference in the mass-to-charge ratio. Since metabolite compounds have various chemical characteristics, their precise identification is a crucial problem of metabolomics research. Contemporaneously analyzed reference standards are commonly required for mass spectral matching and retention time matching, but there are far fewer reference standards than there are compounds in the organism. We therefore developed a retention time prediction method for HPLC to improve the accuracy of identification of metabolite compounds. This method uses a combination of Support Vector Regression and Multiple Linear Regression adaptively to the measured retention time. We achieved a strong correlation (correlation coefficient = 0.974) between measured and predicted retention times for our experimental data. We also demonstrated a successful identification of an E. coli metabolite compound that cannot be identified by precise mass alone.
authors.forename: Takashi
authors.initials: T
authors.lastname: Hagiwara
authors.forename: Seiji
authors.initials: S
authors.lastname: Saito
authors.forename: Yoshifumi
authors.initials: Y
authors.lastname: Ujiie
authors.forename: Kensaku
authors.initials: K
authors.lastname: Imai
authors.forename: Masanori
authors.initials: M
authors.lastname: Kakuta
authors.forename: Koji
authors.initials: K
authors.lastname: Kadota
authors.forename: Tohru
authors.initials: T
authors.lastname: Terada
authors.forename: Kazuya
authors.initials: K
authors.lastname: Sumikoshi
authors.forename: Kentaro
authors.initials: K
authors.lastname: Shimizu
authors.forename: Tatsunari
authors.initials: T
authors.lastname: Nishi