SE124:/S1

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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
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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


Table S1. Details of Chinese medicine Senkyu used in this research
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
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