Distinguishing and aligning method of metabolic spectrum peak position

A peak position and metabolic spectrum technology, applied in the field of biological information, can solve the problems of complex mathematical calculation, no effect of baseline correction, no widespread application of data preprocessing, etc., to achieve the effect of reliable results and simple operation.

Inactive Publication Date: 2010-12-29
陈喆 +1
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Problems solved by technology

[0005] At present, there are already some baseline correction and overlapping signal resolution methods, such as wavelet transform technology [3-4], deconvolution technology [5], etc., most of these technologies are aimed at a problem, such as deconvolution only solves overlapping signal resolution problem, but has no effect on baseline correction; and because the related mathematical calculations are more complicated, these methods are not widely used in actual data preprocessing

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  • Distinguishing and aligning method of metabolic spectrum peak position
  • Distinguishing and aligning method of metabolic spectrum peak position
  • Distinguishing and aligning method of metabolic spectrum peak position

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Embodiment Construction

[0030] The whole steps are as follows:

[0031] Step 1: Metabolic profile baseline correction and peak position identification. Includes three processes:

[0032] 1. Perform continuous wavelet transform (CWT) on each metabolic spectrum signal. The optimized transformation scale ranges from 1 to 12, the step size is 1, and the mother wavelet is the Mexican Hat function (Mexican Hat).

[0033] 2. At each time point (time-of-flight), detect and record the maximum value of the wavelet transform of each spectral signal on 12 scales. In this way, for each spectral signal, a new signal can be obtained whose abscissa is time and ordinate is the maximum value of wavelet transform. In the new signal, the baseline has been flattened, the peak position corresponds to the peak position in the original spectral signal, and the half-peak width is narrowed, and the resolution is enhanced. This new signal is referred to as wavelet transformed signal in this patent. The mathematical descri...

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Abstract

The invention finds a method capable of simultaneously finishing LC/MS or LC signal base line correction, peak position distinguish and peak position alignment. The invention mainly comprises the following steps: step 1, correcting a metabolic spectrum base line and distinguishing peak position, wherein the main process comprises: 1, within the range of 1-12 feet, taking the Mexican hat function as a mother wavelet, and carrying out continuous wavelet transform (CWT) of which the step length is 1 to each mass spectrum signal; 2, at each time point, detecting the maximum value of the wavelet transform of each mass spectrum signal on each scale to obtain a new signal of which the horizontal coordinate is time and the vertical coordinate is the maximum value of the wavelet transform; and step 2, aligning the peak position. A threshold value (the maximum deviation of the peak position of the same component in different samples) is given, the peak of the deviation in the wavelet transform signal in each sample within the threshold value is incorporated into the same peak, and the corresponding peak position in each sample is modified.

Description

technical field [0001] The invention belongs to the technical field of biological information, and relates to high-throughput metabolome analysis based on chromatography-mass coupling (liquid phase or gas phase-mass spectrometry (LC / GC-MS)) technology or chromatography technology (LC / GC). Background technique [0002] The present invention is a new algorithm applicable to the data analysis of metabolic components chromatograph-mass spectrometry (LC / GC-MS) and chromatography (LC / GS), which can simultaneously complete the baseline correction, peak position identification and peak position of metabolic spectrum signals Alignment is a key step in the early stage of metabolome data analysis. It can be used for preprocessing of LC / GC-MS, LC, and GC data of biological samples (serum, urine samples, and plant active ingredients). [0003] The metabolome is the terminal of the biochemical process in the organism, which contains important information such as the development, growth, ...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G01N30/86G01N30/72
Inventor 陈喆吴剑丙
Owner 陈喆
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