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.
Highlights
While the '-ome' researches such as genome, transcriptome, proteome and metabolome, need the technologies to analyze thoroughly in the organism, the metabolome is much different in analyte from the others
The analyte in metabolome analysis is a group of the chemical compounds with various chemical characteristics and their precise identification is a crucial problem of metabolomics research
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
Summary
While the '-ome' researches such as genome, transcriptome, proteome and metabolome, need the technologies to analyze thoroughly in the organism, the metabolome is much different in analyte from the others. The analyte in metabolome analysis is a group of the chemical compounds with various chemical characteristics and their precise identification is a crucial problem of metabolomics research. Liquid Chromatography Time-of-Flight Mass Spectrometry (LC-TOF-MS) is widely used for profiling metabolite compounds [1]. 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. In the identification of compounds by LC-TOFMS, contemporaneously analyzed reference standards are commonly required for mass spectral matching and retention time matching. Acquiring reference standards for amino and nucleic acids, which are related to synthesis and degradation pathways, is especially difficult
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