Reference Standardization for Quantification and Harmonization of Large-Scale Metabolomics

Reference
standardization was developed to address quantification
and harmonization challenges for high-resolution metabolomics (HRM)
data collected across different studies or analytical methods. Reference
standardization relies on the concurrent analysis of calibrated pooled
reference samples at predefined intervals and enables a single-step
batch correction and quantification for high-throughput metabolomics.
Here, we provide quantitative measures of approximately 200 metabolites
for each of three pooled reference materials (220 metabolites for
Qstd3, 211 metabolites for CHEAR, 204 metabolites for NIST1950) and
show application of this approach for quantification supports harmonization
of metabolomics data collected from 3677 human samples in 17 separate
studies analyzed by two complementary HRM methods over a 17-month
period. The results establish reference standardization as a method
suitable for harmonizing large-scale metabolomics data and extending
capabilities to quantify large numbers of known and unidentified metabolites
detected by high-resolution mass spectrometry methods.