Untargeted LC-MS flavoromic profiling was utilized to identify compounds that suppress bitterness perception of coffee brew. The chemical profiles of fourteen brew samples and corresponding perceived bitterness intensities determined by descriptive sensory analysis were modeled by orthogonal partial least squares (OPLS) with good fit (R2Y > 0.9) and predictive ability (Q2 > 0.9). Ten chemical markers that were highly predictive and negatively correlated to bitter intensity were subsequently purified by multi-dimensional preparative LC-MS to conduct sensory recombination testing and/or confirm compound identifications by NMR. Three of the ten compounds evaluated, namely 4-caffeoylquinic acid, 5-caffeoylquinic acid, and 2-O-β-d-glucopyranosyl-atractyligenin were identified as bitter modulators in coffee, and significantly decreased the perceived bitterness intensity of the brew.
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