Method for predicting mass spectrum mass measurement error

A quality measurement and prediction method technology, applied in measurement devices, instruments, scientific instruments, etc., can solve problems such as large differences in measurement errors, and achieve the effect of high prediction accuracy

Inactive Publication Date: 2008-06-11
INST OF COMPUTING TECH CHINESE ACAD OF SCI
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Problems solved by technology

In fact, the difference in measurement error presented by each mass spectrum obtained when measuring a sample is still quite large

Method used

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  • Method for predicting mass spectrum mass measurement error
  • Method for predicting mass spectrum mass measurement error
  • Method for predicting mass spectrum mass measurement error

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Embodiment Construction

[0047] Below in conjunction with accompanying drawing and specific embodiment the present invention is described in further detail:

[0048] For samples measured by the same instrument, at the same time, and in the same environment, the measurement errors of individual mass spectra in the sample vary greatly, but the measurement errors of all mass spectra of the sample are close to a normal distribution, and the average and standard deviation can roughly describe Distribution of mass spectrometry measurement errors throughout the sample. Therefore, the prediction of mass spectrometry error needs to solve two problems, one is to predict the measurement error of each mass spectrum in the mass spectrometry data set, and the other is to estimate the distribution of all mass spectrometry errors in the entire sample.

[0049] Generally speaking, mass spectrometry mass measurement error can be decomposed into two parts: one is systematic error, and the other is random error. Random ...

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Abstract

The invention discloses a prediction method of the inaccuracy of measurement of the mass spectrum quality, which comprises the following steps: first, resolve the inaccuracy of measurement of the substance into the system error and the random error; second, calculate the inaccuracy of measurement of the sample point in the mass spectrum, wherein the sample point comprises the hydronium, sum of the hydronium or difference of the hydronium; third, select the maximum value and minimum value of the objective function in random error to determine the parameter value of the distillation function in system error. The inaccuracy of measurement of the sample point calculated in the mass spectrum is gained by predicting the molecular formula of the hydronium. The advantages of the invention are that: no extra internal or external standards required as the reference; no pre-identification is needed; both the error condition of individual mass spectrum and the error distribution condition of all mass spectrum of the whole samples; high predicting accuracy.

Description

technical field [0001] The invention relates to a mass spectrometry data preprocessing method, in particular to a mass spectrometry mass measurement error prediction method based on ion molecular formula prediction. Background technique [0002] Any measurement tool in reality has certain measurement errors. Mass spectrometers are no exception. The function of a mass spectrometer is to measure the mass of charged ions. In the identification of protein peptides, these measurement errors will directly affect the protein identification results. Therefore, it is very important to analyze the measurement errors of the instrument and calibrate them. [0003] The laboratory environment, such as temperature and humidity, has a great impact on the measurement accuracy of mass spectrometry. Even if the instrument is calibrated before measuring the sample to achieve an accuracy of 5ppm, the measurement error can be as high as 100ppm or more when measuring the actual sample. Therefore...

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G01N30/72
Inventor 高文张京芬贺思敏
Owner INST OF COMPUTING TECH CHINESE ACAD OF SCI
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