Infrared macro-fingerprint analysis-through-separation for holographic chemical characterization of herbal medicine

Although herbal medicine (HM) behaves as a complex system having high-potential for treating chronic/life-threatening diseases, compatible characterization metrics with hierarchical approaches to integrate molecular-level information into the whole system are lacking. Herein, we report a high-throughput methodology (holographic infrared (IR) spectroscopy) harmonizing with the character of HM, providing hierarchical infrared fingerprints (entirety, parts and single ingredients), and working as a “GPS” to navigate a comprehensive chemical characterization of HM circularly from system to molecular level by step-by-step HM analysis-through-separation of IR spectra indicative and vice versa by reconstitution-through-combination of adducting spectrum without a complete understanding of the chemical constituents, and demonstrate holographic chemical charaterization of a Chinese herb Danshen. Global chemical fingerprints of species at each hierarchical level and ingredient profile variations among multilevel species of Danshen are integratively interpreted with fast estimation of their relative contents of active compounds. Finally, integral dynamic information of Danshen separation process is disclosed straightforward by spectral retrieving technique.