SE124:/S1
From Metabolonote
Sample Set Information
ID | TSE3 |
---|---|
Title | Integrated strategy for unknown EI-MS identification using quality control calibration curve, multivariate analysis, EI-MS spectral database, and retention index prediction |
Description | Compound identification using unknown electron ionization (EI) mass spectra in gas chromatography coupled with mass spectrometry (GC-MS) is challenging in untargeted metabolomics, natural product chemistry, or exposome research. While the total count of EI-MS records included in publicly or commercially available databases is over 900 000, efficient use of this huge database has not been achieved in metabolomics. Therefore, we proposed a "four-step" strategy for the identification of biologically significant metabolites using an integrated cheminformatics approach: (i) quality control calibration curve to reduce background noise, (ii) variable selection by hypothesis testing in principal component analysis for the efficient selection of target peaks, (iii) searching the EI-MS spectral database, and (iv) retention index (RI) filtering in combination with RI predictions. In this study, the new MS-FINDER spectral search engine was developed and utilized for searching EI-MS databases using mass spectral similarity with the evaluation of false discovery rate. Moreover, in silico derivatization software, MetaboloDerivatizer, was developed to calculate the chemical properties of derivative compounds, and all retention indexes in EI-MS databases were predicted using a simple mathematical model. The strategy was showcased in the identification of three novel metabolites (butane-1,2,3-triol, 3-deoxyglucosone, and palatinitol) in Chinese medicine Senkyu for quality assessment, as validated using authentic standard compounds. All tools and curated public EI-MS databases are freely available in the 'Computational MS-based metabolomics' section of the RIKEN PRIMe Web site ( http://prime.psc.riken.jp ). |
Authors | Teruko Matsuo, Hiroshi Tsugawa, Hiromi Miyagawa, Eiichiro Fukusaki |
Reference | Matsuo et al. Analytical Chemistry (2017) 89(12):6766–6773 |
Comment |
The raw data files are available at DROP Met web site in PRIMe database of RIKEN.
Sample Information
ID | S1 |
---|---|
Title | Senkyu |
Organism - Scientific Name | Cnidium officinate Makino or Ligusticum chuanxiong Hort |
Organism - ID | Cnidium officianate:NCBI taxonomy 54711 Ligusticum chuanxiong:NCBI taxonomy 49555 |
Compound - ID | |
Compound - Source | |
Preparation | Six types of Chinese medicine Senkyu were supplied by Tochimoto Tenkaido Co. Ltd. (Osaka, Japan), and their origins were defined by species (Cnidium officinate Makino or Ligusticum chuanxiong Hort.), cultivation area (Japan or China), and manufacturing process (with or without steaming), as summarized in Supporting Information Table S1. |
Sample Preparation Details ID | |
Comment |
Species | Cultivation area |
Process | Abbreviation | |
---|---|---|---|---|
Cnidium officinale Makino | Japan | Steaming and dry | CJSD | |
Cnidium officinale Makino | Japan | Dry | CJD | |
Cnidium officinale Makino | China | Steaming and dry | CCSD | |
Cnidium officinale Makino | China | Dry | CCD | |
Ligusticum chuanxiong Hort | China | Steaming and dry | LCSD | |
Ligusticum chuanxiong Hort | China | Dry | LCD |