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Ion Selection Optimization for Mass Spectrometry

An ion and mass spectrometry technology, applied in the field of mass spectrometry, to solve problems such as pesticide detection interference

Active Publication Date: 2016-12-21
AGILENT TECH INC
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

These matrix compounds interfere with the detection of certain pesticides being analyzed

Method used

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  • Ion Selection Optimization for Mass Spectrometry
  • Ion Selection Optimization for Mass Spectrometry
  • Ion Selection Optimization for Mass Spectrometry

Examples

Experimental program
Comparison scheme
Effect test

example 1

[0053] Example 1: Cocaine with arachidonic acid interference

[0054] Blood extracts used in toxicology screening often contain interfering fatty acids. An example of interference is that of arachidonic acid with cocaine. figure 1 The reference mass spectrum of cocaine and the averaged mass spectrum over the cocaine extraction time range in arachidonic acid are shown. The original four ions are labeled in qdb. These ions were chosen because they were the four largest ions in the reference mass spectrum.

[0055] figure 2 These spectral regions are shown expanded to account for interference issues. very clear, in figure 2 In , three of the four original ions will have interference problems. Only ion 182 appears to be relatively free of interference.

[0056] image 3 The information is shown in tabular form with the top 20 ions sorted by abd. also in image 3 Also shown in is the interference noise measured within the extraction time window for each cocaine ion. The ...

example 2

[0066] Example 2: Optimizing Heroin for Column Bleed and Background

[0067] Figure 8 The reference mass spectrum for heroin is shown at the top. Bottom is the average mass spectrum over the background and run-off heroin extraction window from a blank run. The column phase is DB-35ms. Mass spectral interferences from bleed ions and background ions appear to be less severe. The method was optimized for runoff with a minimum abundance cutoff of 25% and a mass cutoff of m / z 45. The result is shown in the Figure 9 middle. This optimization improves the S / N value, where three of the original four ions are replaced.

[0068] in conclusion

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Abstract

The present invention discloses systems and methods for mass spectrometry, in particular to ion selection optimization for mass spectrometry. In one embodiment, a method for selecting a target ion and a plurality of qualitative characteristic ions for analyte calibration in mass spectrometry testing is presented. For example, the method may include: (a) acquiring a reference mass spectrum for the analyte; (b) identifying an extraction time window for the reference mass spectrum; (c) extracting a matrix mass spectrum within the extraction time window; ions; (e) calculate the signal-to-noise ratio value for multiple analyte ions by dividing the abundance of the analyte ion by the noise value at the corresponding matrix ion; (f) will have the highest signal-to-noise ratio value and (g) assigning the analyte ion with the next highest signal-to-noise ratio value as the qualitative characteristic ion.

Description

technical field [0001] The present invention generally relates to mass spectrometry (MS) analysis. More specifically, the present invention relates to methods and systems for the selection of target ions and multiple qualitative characteristic ions for analyte-specific calibration in MS detection. Background technique [0002] For example, in gas chromatography mass spectrometry (GC / MS), the target ion and up to three qualifier ions are typically extracted within the time frame of the analyte's elution from the column by forming The extracted ion chromatogram (EIC) was used to identify and quantify the analytes. Compounds are considered to be present and identified if the following conditions are met: 1) there is a chromatographic response for the target ion and the qualifier ion at the correct retention time for the analyte; 2) these If the relative magnitude of the response of the qualitative characteristic ion falls within the range determined by calibration with known ...

Claims

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Application Information

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Patent Type & Authority Patents(China)
IPC IPC(8): G01N27/62
CPCH01J49/0009H01J49/0036G01N30/72
Inventor 布鲁斯·D·昆比迈克尔·J·沙勒夫斯基
Owner AGILENT TECH INC