title: Principal component analysis of molecularly based signals from infant formula contaminations using LC-MS and NMR in foodomics.
abstract: BACKGROUND
  The challenge in developing analytical assessment of unexpected excess contaminations in infant formula has been the most significant project to address the widespread issue of food safety and security. Foodomics based on metabolomics techniques provides powerful tools for the detection of tampering cases with intentional contaminations. However, the safety and risk assessments of infant formula to reveal not only the targeted presence of toxic chemicals, but also molecular changes involving unexpected contaminations, have not been reported. In this study, a huge amount of raw molecularly based signals from infant formula was analysed using reversed phase and hydrophilic interaction chromatography with time-of-flight MS (LC-MS) and (1) H nuclear magnetic resonance (NMR) and then processed by a principal component analysis (PCA).
  
  
  RESULTS
  PCA plots visualised signature trends in the complex signal-data batches from each excess contamination of detectable chemicals by LC-MS and NMR. These trends in the different batches from a portion of excess chemical contaminations such as pesticides, melamine and heavy metals and out-of-date products can be visualised from spectrally discriminated infant formula samples.
  
  
  CONCLUSIONS
  PCA plots provide possible attempts to maximise the covariance between the stable lot-to-lot uniformity and excess exogenous contaminations and/or degradation to discriminate against the molecularly based signals from infant formulas. © 2015 Society of Chemical Industry.
authors.affiliation: Laboratory of Clinical and Analytical Chemistry, College of Pharmaceutical Sciences, Ritsumeikan University, 1-1-1 Nojihigashi, Kusatsu, Shiga 525-8577, Japan.
authors.forename: Koichi
authors.initials: K
authors.lastname: Inoue
authors.affiliation: Laboratory of Analytical and Bio-Analytical Chemistry, School of Pharmaceutical Sciences, University of Shizuoka, 52-1 Yada, Suruga-ku, Shizuoka 422-8526, Japan.
authors.forename: Chihiro
authors.initials: C
authors.lastname: Tanada
authors.affiliation: Department of Food and Nutritional Sciences, University of Shizuoka, 52-1 Yada, Suruga-ku, Shizuoka 422-8526, Japan.
authors.forename: Takahiro
authors.initials: T
authors.lastname: Hosoya
authors.affiliation: Department of Food and Nutritional Sciences, University of Shizuoka, 52-1 Yada, Suruga-ku, Shizuoka 422-8526, Japan.
authors.forename: Shuhei
authors.initials: S
authors.lastname: Yoshida
authors.affiliation: Department of Infant Milk and Analytical Technology, Research and Development Center, Wakodo Co., Ltd, 2-2, Wakaba-cho, Chofu-shi, Tokyo 182-0003, Japan.
authors.forename: Takashi
authors.initials: T
authors.lastname: Akiba
authors.affiliation: Laboratory of Analytical and Bio-Analytical Chemistry, School of Pharmaceutical Sciences, University of Shizuoka, 52-1 Yada, Suruga-ku, Shizuoka 422-8526, Japan.
authors.forename: Jun Zhe
authors.initials: JZ
authors.lastname: Min
authors.affiliation: Laboratory of Analytical and Bio-Analytical Chemistry, School of Pharmaceutical Sciences, University of Shizuoka, 52-1 Yada, Suruga-ku, Shizuoka 422-8526, Japan.
authors.forename: Kenichiro
authors.initials: K
authors.lastname: Todoroki
authors.affiliation: Department of Infant Milk and Analytical Technology, Research and Development Center, Wakodo Co., Ltd, 2-2, Wakaba-cho, Chofu-shi, Tokyo 182-0003, Japan.
authors.forename: Yutaka
authors.initials: Y
authors.lastname: Yamano
authors.affiliation: Department of Food and Nutritional Sciences, University of Shizuoka, 52-1 Yada, Suruga-ku, Shizuoka 422-8526, Japan.
authors.forename: Shigenori
authors.initials: S
authors.lastname: Kumazawa
authors.affiliation: Laboratory of Analytical and Bio-Analytical Chemistry, School of Pharmaceutical Sciences, University of Shizuoka, 52-1 Yada, Suruga-ku, Shizuoka 422-8526, Japan.
authors.forename: Toshimasa
authors.initials: T
authors.lastname: Toyo'oka
mesh_terms: D015415:Biomarkers / Q000032:analysis; D002851:Chromatography, High Pressure Liquid; D056148:Chromatography, Reverse-Phase; D019295:Computational Biology; D016002:Discriminant Analysis; D004785:Environmental Pollutants / Q000032:analysis / Q000633:toxicity; D005506:Food Contamination; D005513:Food Inspection / Q000379:methods*; D061353:Food Storage; D006801:Humans; D057927:Hydrophobic and Hydrophilic Interactions; D007223:Infant; D041943:Infant Formula / Q000009:adverse effects / Q000737:chemistry*; D007564:Japan; D019216:Metals, Heavy / Q000032:analysis / Q000633:toxicity; D008956:Models, Chemical; D010573:Pesticide Residues / Q000032:analysis / Q000633:toxicity; D025341:Principal Component Analysis; D066244:Proton Magnetic Resonance Spectroscopy; D012117:Resins, Synthetic / Q000032:analysis / Q000633:toxicity; D021241:Spectrometry, Mass, Electrospray Ionization; D014227:Triazines / Q000032:analysis / Q000633:toxicity
chemical_list: D015415:Biomarkers; D004785:Environmental Pollutants; D019216:Metals, Heavy; D010573:Pesticide Residues; D012117:Resins, Synthetic; D014227:Triazines; C011907:melamine
keywords: LC-MS; NMR; food contamination; foodomics; infant formula; principal component analysis