Computer simulation statistics verification method of database search results based on spectrum similarity calculation

Abstract

The invention provides a computer simulation statistics verification method of database search results based on spectrum similarity calculation. The method comprises the following steps: using a similar spectrum model method to calculate a P value; and using a random spectrum model method to calculate a fault detection rate (FDR). The method uses the P value and the FDR value to represent the reliability of database search results of to-be-evaluated samples. When the P value is bigger and the FDR is smaller, the reliability of a database search result is considered to be better. When the P value is smaller and the FDR is bigger, the reliability of the database search result cannot be ensured. During application, the significance level of the P value and the FDR can be determined through a significance test. If the P value of a to-be-evaluated sample is greater than a corresponding significance level and the FDR is smaller than a corresponding significance level, the reliability of the database result can be guaranteed.

Description

technical field [0001] The invention relates to spectrograms, in particular to a computer simulation statistical verification method for database search and matching results calculated based on spectrogram similarity calculations. Background technique [0002] The matching and comparison of spectra has a wide range of applications in biomedicine, chemistry, physics and other fields. [0003] In the bacterial identification of blood bacterial infection (bacteremia), the diagnosis of infection is difficult due to the atypical clinical manifestations of patients. At present, the gold standard for clinical diagnosis of bacteremia is blood bacterial culture, but the positive rate of blood culture is extremely low, which leads to delay in treatment. In contrast, mass spectrometry has high accuracy, good stability, simple operation, and easy clinical promotion. Since the 1990s, matrix-assisted laser desorption ionization time-of-flight mass spectrometry (MALDI-TOF-MS) has been us...

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Problems solved by technology

[0006] However, traditional spectral matching methods are often based on the optimal spectral similarity calculation results and a given score threshold, lacking hypothesis verification.

For example, in the mass spectrometry commonly used in clinical microbial identification, the commercial solution Biotyper software provided by Bruker uses a similarity score of 2.0 as the identification threshold, but the rationality of this threshold needs to be considered

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