Novel algorithm for simultaneous component detection and pseudo-molecular ion characterization in liquid...

Area of Science:

• Analytical Chemistry
• Natural Product Chemistry
• Computational Chemistry

Background:

• Identifying components and pseudo-molecular ions (PMIs) is vital for analyzing complex herbal mixtures via liquid chromatography-mass spectrometry (LC-MS).
• Current methods for these steps are often labor-intensive and time-consuming.
• Accurate identification is crucial for quality control and understanding the therapeutic potential of herbal products.

Purpose of the Study:

• To develop a novel algorithm for the simultaneous detection of components and their PMIs in complex herbal mixtures.
• To automate and improve the efficiency of analyzing herbal formulations using LC-MS.
• To differentiate between natural herbal components and potential contaminants or excipients.

Main Methods:

• A three-step algorithm was developed: 1) Data simplification by removing noise and isotopic clusters using an isotopic distribution model. 2) Stepwise component feature resolution and PMI calculation based on an adduct-ion model. 3) Principal Component Analysis (PCA) for visual classification and exclusion of non-natural compounds.
• The algorithm utilizes a dictionary of natural products for isotopic distribution modeling.
• Adduct-ion modeling considers all non-fragment ions as PMI plus neutral species.

Main Results:

• The algorithm successfully identified components and their PMIs in a standard mixture and three herbal samples with over 98% accuracy.
• It effectively detected component features comprehensively.
• PCA bi-plots clearly separated natural compounds from excipients and contaminants.

Conclusions:

• The developed algorithm significantly enhances the process of identifying components and their PMIs in complex herbal mixtures.
• It offers a highly accurate and efficient method for LC-MS-based herbal analysis.
• The PCA-based classification provides a robust tool for distinguishing natural herbal constituents from extraneous substances.