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Flight time mass spectrum peak fitting method

A time-of-flight mass spectrometry and time-of-flight technology, which is applied in the field of mass spectrometry analysis data processing, can solve problems such as low accuracy of fitting results, and achieve the effect of ensuring accuracy

Pending Publication Date: 2022-05-13
ZHEJIANG DIGENA DIAGNOSTIC TECH CO LTD
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Problems solved by technology

[0004] Purpose of the invention: In order to solve the problem of low accuracy of fitting results in the existing mass spectrum peak fitting, the present invention proposes a time-of-flight mass spectrum peak fitting method

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  • Flight time mass spectrum peak fitting method
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  • Flight time mass spectrum peak fitting method

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Embodiment Construction

[0047] The technical scheme of the present invention will be further described in conjunction with the accompanying drawings and embodiments.

[0048] Such as figure 1 Shown, a kind of time-of-flight mass spectrum peak fitting method of the present invention mainly comprises the following steps:

[0049] Step 1: Acquire the entire time-of-flight nucleic acid mass spectrum signal. For the ith sampling point, i∈{1,2,3,...,n}, its nucleic acid mass spectrum data is expressed as (I i ,m / z i ), among them, I i Indicates ionic strength, also known as ion abundance, m / z i Indicates the ion mass-to-charge ratio, which is related to the ionic strength I i one-to-one correspondence;

[0050] Step 2: The whole time-of-flight nucleic acid mass spectrogram signal is segmented according to a certain interval length, and according to the following formula, each segment intensity threshold and second derivative threshold are calculated, and for the j segment, its intensity threshold is exp...

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Abstract

The invention discloses a time-of-flight mass spectrum peak fitting method, which comprises the following steps of: segmenting a whole time-of-flight nucleic acid mass spectrum according to a certain interval length, and calculating an intensity threshold value and a second derivative threshold value of each segment: finding a first derivative of an ion intensity zero crossing point in each segment, and determining a possible Gaussian peak position; selecting ion strength meeting conditions from possible Gaussian peak positions to obtain determined Gaussian peak positions, and determining the number l of all Gaussian peaks and the mass-to-charge ratio m / zi and peak height Hi of the Gaussian peaks; according to a semi-empirical formula, calculating to obtain the peak width Wi of a Gaussian peak; taking the mass-to-charge ratio m / zi and the peak width Wi of the Gaussian peak, and taking 4Wi as a Gaussian fitting region, and taking the Gaussian fitting region as an iterative initial value of a Gaussian peak least square method; and substituting the nucleic acid mass spectrum data of all sampling points in the Gaussian fitting area 4Wi into the Gaussian fitting function f (xi) for iterative solution to obtain the mass-to-charge ratio m / zfit, the peak width Wfit and the peak height Hfit of an accurate fitting Gaussian peak.

Description

technical field [0001] The invention belongs to the technical field of mass spectrum analysis data processing, and in particular relates to a time-of-flight mass spectrum peak fitting method. Background technique [0002] Time-of-flight mass spectrometry is a genetic detection technology with high throughput, high precision, and wide detection mass range. The sample is ionized under the excitation of external conditions such as a laser, accelerated by an accelerating electric field, and then flies freely for a certain distance to the ion detector; after correlation conversion, mass spectrometry data is generated, and then the mass spectrometry data information is processed to complete gene locus diagnosis. Among them, the processing of mass spectrometry data is mainly the determination and fitting of Gaussian peaks and the extraction of related parameters. [0003] Mass spectral peak fitting is generally divided into two steps: the first step is the detection of mass spectr...

Claims

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Application Information

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IPC IPC(8): G01N27/62G06F17/15
CPCG01N27/62G06F17/15
Inventor 叶圣军李璇相双红
Owner ZHEJIANG DIGENA DIAGNOSTIC TECH CO LTD
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