Calculus Bovis Identification Using UPLC-Q-Orbitrap-MS and MVSA
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Solution Overview
Problem
Existing methods for identifying Calculus Bovis and its substitutes are not specific, accurate, or efficient due to similarities in cholic acid components and complex structures, leading to market instability and adulteration.
Innovation Solution
A method combining ultra-performance liquid chromatography-mixed quadrupole orbitrap mass spectrometry (UPLC-Q-orbitrap-MS) with multivariate statistical analysis (MVSA) to analyze cholic acid components, establishing a discriminant function equation for precise identification.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Measurement precision
If traditional identification methods (chromogenic method, infrared spectroscopy, TLC scanning, UV spectrophotometry, DTA, powder X-ray diffraction, HPLC) are used to analyze Calculus Bovis and its substitutes, then the analysis can be performed with existing equipment and procedures, but the identification accuracy and specificity are insufficient due to similar cholic acid components and complex structures
Solution Approach 1:
The patent changes the detection parameters by using high-resolution mass spectrometry with accurate mass measurement (precision up to 5 decimal places) and high-resolution chromatography (resolution up to 10,000), transforming the analysis from conventional low-precision methods to high-precision measurements that can distinguish between similar compounds
Solution Approach 2:
The patent replaces traditional mechanical/separation-based methods (chromatography, spectroscopy) with a combination of high-resolution mass spectrometry and multivariate statistical analysis, using digital signal processing and pattern recognition algorithms to achieve superior identification accuracy
2Measurement precision
If high-performance liquid chromatography (HPLC) is used to analyze Calculus Bovis components, then reproducibility and accuracy are improved, but the operation becomes relatively complicated with many influencing factors making results uncertain
Solution Approach 1:
The patent implements self-service through automated multivariate statistical analysis that automatically processes complex chromatographic data, performs pattern recognition, and generates identification results without requiring manual intervention or complex operational adjustments, making the system both accurate and easy to operate
Solution Approach 2:
The patent incorporates feedback mechanisms where the system continuously monitors and adjusts analysis parameters based on real-time data quality assessment, automatically optimizing separation conditions and detection parameters to maintain high accuracy while simplifying operation
3Measurement precision
If micellar electrokinetic capillary electrophoresis is used to determine CA components, then analysis sensitivity is improved, but the operation becomes relatively complex with high requirements on external environment
Solution Approach 1:
The patent replaces complex electrokinetic separation systems with high-resolution liquid chromatography coupled with mass spectrometry, using straightforward chromatographic separation combined with powerful digital signal processing and multivariate analysis to achieve equivalent or superior sensitivity with simpler operation
4Measurement precision
If powder X-ray diffraction is used to distinguish Calculus Bovis from substitutes, then spectral differentiation is achieved, but the operation is slightly complicated with difficulty in making absolute analysis and low sensitivity to light elements
Solution Approach 1:
The patent substitutes X-ray diffraction with high-resolution mass spectrometry and chromatography, using accurate mass measurement and high-resolution separation to achieve superior differentiation of chemical components with simpler operation and higher sensitivity to all elements including light elements
Applied Scientific Principles
This section explains which scientific principles are used to turn an abstract innovation direction into a practical engineering solution.
Function Achieved in This Case
Enables intuitive, quick, and accurate differentiation of Calculus Bovis and its substitutes, providing a basis for quality control in traditional Chinese medicine formulations.
Implementation Method 1
subjecting a CA component of the Calculus Bovis and the substitute thereof to qualitative and quantitative analysis by UPLC-Q-orbitrap-MS
Implementation Method 2
The micellar electrokinetic capillary electrophoresis is relatively complex to operate with high requirements on the external environment
Data Source
AI summary
Provided is a method for identifying Calculus Bovis and a substitute thereof, and use thereof. The method includes the following steps: subjecting a cholic acid (CA) component of the Calculus Bovis and the substitute thereof to qualitative and quantitative analysis by ultra-performance liquid chromatography-mixed quadrupole orbitrap mass spectrometry (UPLC-Q-orbitrap-MS), and then establishing a chromatogram of the CA component of the Calculus Bovis and the substitute thereof; screening a significantly different CA component in the Calculus Bovis and the substitute thereof by multivariate statistical analysis (MVSA); and establishing a discriminant function equation for the Calculus Bovis and the substitute thereof to identify the Calculus Bovis and the substitute thereof. The method provides a novel and simple evaluation standard for a quality control of Chinese patent medicines, and a reference for the construction of a quality control system of Chinese medicine compound prescriptions.