Database P-MetDB

Phytochemical Food Metabolome Database (P-MetDB) created in 2016 (2016-present), and extends past metabolite identifications provided by existing online food composition and metabolomic databases, including FooDB/HMDB, PhytoHub, PhenolExplorer, and USDA food composition databases. The current database was established by assessing what people eat using a) NHANES self-reported dietary intake data; b) and USDA consumer purchase records; and c) systematic reviews of the literature, capturing compounds reported in these phytochemical rich-dietary sources, and/or metabolites reported in biospecimens as derived from those foods; d) extracting chemical identifiers from online databases (i.e., Inchikey, chemical formula, accurate mass, PubChem ID); and e) MS(n) fragmentation voltages and profiles from the optimization of purchased reference standards for the captured compounds; ultimately creating a master dataset of compounds for library construction. The database also contains additional modeled metabolites, established using known routes of microbial, phase I (e.g., oxidation, reduction, or hydrolysis), and phase II conjugation (e.g., sulfate, glucuronides, or methyl conjugates). The in-house phytochemical metabolome database will inform unique vs common metabolites predictive of diets rich in plant-products, and human and microbial metabolism.

Reference Standard Library

• Over 550 physical reference standards


The Phytochemical and Foodome Center at North Carolina State University (NCSU), Translational Nutrition and Metabolite Analytics Laboratory (Kay-Lab) includes a full range of precision analytical instruments for detection, isolation, and purification of bioactive compounds and metabolites from plants, food matrices, and human/animal tissues. These systems contribute to the identification, and metabolomic fingerprinting, of fruits, vegetables, botanicals, and their metabolites. Any MS(n) metabolite profiling can be established using our Exion High performance UHPLC coupled electrospray 6500+ QTRAP (SCIEX), an enhanced high performance hybrid triple quadrupole/linear ion trap. The QTRAP is the primary tool for targeted quantitative metabolite profiling and having MS(n) data capture, the system is capable of fragmentation profiling, isotope pattern verification, and targeted and untargeted scanning, affording the elucidation of both known and novel structures.


The metabolomic profiling workflow is supported by an automated fluid handling platform – Beckman Coulter BioMec FXp.The primary system comprises a Beckman Span-8, 96-well head platform capable of processing 96-well plates with high-throughput and unparalleled reproducibility. The Beckman fluid handling robot platform is the industry leader for fluid handling automation.

Laboratory and Office Space. The Kay group has a 1,600 sq. ft. laboratory space, 150 sq. ft. office space, and 300 sq. ft. research staff and student office space. The offices are located immediately next to the labs and provide direct access to instruments.

Plants for Human Health Institute Resources (Specific Resources at NCSU-PHHI)

  • Exion High performance UHPLC coupled electrospray 6500+ QTRAP (SCIEX), an enhanced high performance hybrid triple quadrupole/linear ion trap LC/MS/MS mass spectrometer, equipped with an electrospray IonDrive Turbo V Source and coupled to an Exion High performance UHPLC.
  • Waters Xevo G2-XS QToF Mass Spectrometer
  • Shimadzu LCMS-IT-TOF
  • Waters Acquity I Class with a Xevo Triple Quad Detector
  • Waters H-Class Acquity with a qDA single quad detector
  • Waters 2695 LC-Photodiode array system
  • Agilent 1260 Infinity HPLC equipped with DAD and ELSD detectors
  • Agilent 1200 HPLC equipped with DAD and RID detectors
  • Agilent 1200 HPLC equipped with DAD and FLD detectors
  • Agilent QTOF G6510A (m/z 150 – 2500, 5 ppm error)
  • Agilent 7890 GC with 5975C inert XL EI/CI MSD triple axis detector, Circular Dichroism Spectrometer
  • High-Performance Counter-Current Chromatograph

Computing and Software at NCSU-PHHI

  • The LC-MS data analysis related software include: SAS, RefWorks, Chemstation (rev, b0401), MultiQuant and Progenesis QI software, MassLynx v4.1, MarkerLynx, TargetLynx, and QuanLynx MS software packages.
  • Other software packages installed include MS Office, GraphPad, SAS, RefWorks, Dreamweaver, WordPress, Chemdraw (to create publication-ready scientific drawings for querying chemical databases), MNova Mestrelab (for NMR processing and analysis), Progenesis QI (for LC-MS data processing), Chemstation (rev, b0401) HPLC, Shimadzu UV Probe 2.31, Molecular Devices 5, Shimadzu LCMS (ver. 3), Glider prep (ver 2.9) CPC, Adobe Illustrator (for graphic design), Adobe Photoshop, and Adobe Acrobat.