A Novel Three-Dimensional Chemical Characterization and Visualization Tool Applied to Green Tea, Hops, and Cannabis Varieties

Among the biggest challenges facing natural products are proper characterization of botanical ingredients and proper characterization of complex botanical consumer products. Chemical characterizations are often limited to known marker compounds and lack a 3D framework in which to compare quickly subtle differences in complex chemical profiles versus responses such as bioactivity, customer preference, and flavor. These limitations are especially true when the natural product preparations are complex, and the active compounds and their mechanisms of action are unknown. As an alternative approach chemical profiling, also known as spectral fingerprinting, characterizes the metabolites of these materials that may correlate with properties of commercial interest [1,2]. Information dense, non-targeted assays are combined and using Principal Component Analysis (PCA) a three-dimensional rendering of different lots, products, or investigatory formulations is generated from the chemical profiles. A product with known activity can be defined and reproduced despite the lack of known active compounds or modes of action, and multiple lots or products may be compared to establish manufacturing limits. Three-dimensional chemical profiling creates an intuitive interface for ingredient authentication, finished product release testing, regulatory oversight, and drug discovery investigations. This intuitive three-dimensional visualization provides direction for downstream studies with targeted compounds and ratios identified through its use, providing efficient use of discovery/development budgets in the face of literally hundreds of potentially active compounds.

Acknowledgments: Thank you to CannaPharmacy Science, Inc. for their contribution of cannabis samples and continuing support.

References: [1] Z. Wang, P. Chen, L. Yu, et al., (2013) Analytical Chemistry, 85:5, 2945 – 2953. [2] J.M. Harnly, P.B. Harrington, et al., (2014) Journal of Agriculture and Food Chemistry, 62:32, 8060 – 8067.