Real-time feature extraction method for analysis of complex ingredient of traditional Chinese medicine

A component analysis and real-time feature technology, applied in medical preparations containing active ingredients, analytical materials, pharmaceutical formulations, etc., it can solve the problems that the parameters have no actual physical meaning and are difficult for ordinary users to understand, so as to achieve fewer parameters and improve efficiency. , optimize the simple effect

Inactive Publication Date: 2010-07-14
ZHEJIANG UNIV
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  • Application Information

AI Technical Summary

Problems solved by technology

These tools are only used for off-line analysis of data after LC-MS acquisition, and their algorithms are based on the data within the entire analysis time. For example, XCMS must first combine the signals of a certain mass number range after the acquisition is completed. , and then peak detection can be performed from it, and these software need to set multiple parameters, some parameters have no actual physical meaning, such as wavelet scale, coefficients, etc., which are difficult for ordinary users to understand

Method used

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  • Real-time feature extraction method for analysis of complex ingredient of traditional Chinese medicine
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  • Real-time feature extraction method for analysis of complex ingredient of traditional Chinese medicine

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Embodiment 1

[0036] Embodiment 1 A kind of real-time feature extraction method for complex component analysis of traditional Chinese medicine of the present invention

[0037] 1. Communication module: MS_Communication (acq_mode, cur_ms_data)

[0038] This function is responsible for communicating with the mass spectrometer. If the acquisition mode (acq_mode) is profile, when the current data is obtained from the mass spectrometer, it will be converted into centroid format using the watershed algorithm, and returned through the cur_ms_data parameter; if the acquisition mode is centroid, then Return the data directly. The parameter cur_ms_data is two-dimensional data containing the mass-to-charge ratio and its corresponding intensity.

[0039] 2. Two-dimensional feature chain detection: BNN (minWidth, CC)

[0040] In the BNN module, by calling MS_Communication, the currently collected mass spectrum data can be obtained and assigned to the mass-to-charge ratio array MZ and the intensity arr...

Embodiment 2

[0057] Example 2 Analysis of Complex Components in Weifuchun Tablets

[0058] A. Preparation of total extract of Weifuchun Tablets

[0059] Take 20 Weifuchun Tablets, remove the film coating, and grind into fine powder. Accurately weigh 0.5g and place it in a 50mL Erlenmeyer flask with a stopper, accurately add 10mL of methanol, and conduct ultrasonic extraction for 45 minutes. After the extraction, take out the Erlenmeyer flask, and make up the weight with methanol solution after cooling. The extract was shaken up and centrifuged at 12000 rpm for 15 min, and the supernatant was filtered through a 0.45 μm filter membrane for HPLC analysis.

[0060] B. Chromatographic and mass spectrometric conditions for LC-MS analysis

[0061] The liquid phase is an Agilent1100 high performance liquid chromatograph (Agilent, USA), equipped with a binary gradient pump, a DAD ultraviolet detector, a column thermostat, and an autosampler. Column: ZORBAX SB-C 18 Chromatographic column (4.6mm...

Embodiment 3

[0065] Example 3 Shuangdan Granule Complex Component Analysis

[0066] A. Preparation of Shuangdan Granule Samples

[0067]Precisely weigh 0.05 g of Shuangdan granules after fine grinding (Shandong Kongshengtang Pharmaceutical Co., Ltd., batch number: 040201, 031001), add Wahaha purified water 1mL, ultrasonically extract for 20min, then centrifuge at 10000rpm for 10min, take 0.5mL of the supernatant, wash with methanol - Dilute 1-fold with water-formic acid (50:50:1).

[0068] B. Chromatographic and mass spectrometric conditions for LC-MS analysis

[0069] Agilent 1100 liquid chromatography system, including binary high pressure pump, automatic sampler, column thermostat and DAD detector. Chromatographic column: Agilent SB-C18 (2.1×250mm, 3.5m). Mobile phase: 0.1% formic acid acetonitrile (A)-0.1% formic acid water (B), phase A rises linearly from 10% to 20% in 0-5min, 40% in 5-7min, and 95% in 7-20min %; flow rate 0.3mL / min, column temperature 35°C. All analyzed samples ...

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Abstract

The invention provides a real-time feature extraction method for the analysis of complex ingredients of traditional Chinese medicines. The method adopts a data communication module, a two-dimensional feature chain detection module, a correction module for local noise and local baseline and feature distinguishing module. Mass spectrometric data collected by a sequence-analysis mass synchrometer is used for determining whether the data has continuous features with data collected at the previous time point so as to dynamically detect a two-dimensional feature chain; utilizing the mass-charge ratio and time information contained in the two-dimensional feature chain can quickly remove noises and baselines in time dimension, thereby overcoming the defect that the previous algorithm can not be accurately estimate the baseline by means of time dimension only; as the estimated noise and baseline have local features, a local signal-to-noise ratio is that whether the feature chain contains the feature of a component, thereby simplifying the realization of feature detection. The invention has reasonable design, and the data processing system has the characteristics of real time, fewer custom parameters and high arithmetic speed, which is applicable for liquid chromatograph-mass spectrometers.

Description

technical field [0001] The invention belongs to the field of pharmacy and relates to a real-time online feature extraction method for complex component analysis of traditional Chinese medicines. Background technique [0002] Traditional Chinese medicine is the treasure of the Chinese nation. It has been clinically practiced for more than 2,000 years and has played an indelible role in the process of the Chinese nation's reproduction. With the country's continuous investment in Chinese medicine science and technology, gratifying progress has been made in the modernization of Chinese medicine. The curative effects of some medicines have been proved by scientific experiments again, and some even surpass chemical medicines. Today's western countries have an absolute advantage in the research and development of chemical medicines, and it is difficult to change them in a short period of time. Therefore, vigorously developing the cause of traditional Chinese medicine is of great si...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G01N30/86G01N30/02G01N30/72A61K36/00
Inventor 张玉峰范骁辉程翼宇
Owner ZHEJIANG UNIV
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