Perfluorinated compound non-targeted quantification method based on ultra-high performance liquid chromatography and high-resolution mass spectrometry

Abstract

The invention discloses a perfluorinated compound Chinese chive targeted quantification method based on ultra-high performance liquid chromatography and high-resolution mass spectrometry, and belongs to the field of analytical chemistry. The method comprises the following steps: pre-treating a sample; detecting on a machine: determining the sample through ultra-high performance liquid chromatography-quadrupole orbitrap mass spectrometry; determining the ionization efficiency value of the perfluorinated compound; the structural characterization method of the perfluorinated compound comprises the following steps: molecular fingerprints are obtained; machine learning modeling and evaluation: establishing a machine learning model of molecular fingerprint prediction ionization efficiency; the application of the model comprises the following steps: adding a small amount of different standard substances into an actual sample, detecting the peak area of the standard substances and the response factor RF of the ratio of the peak area to the concentration, fitting a logRF and ionization efficiency curve, and predicting the ionization efficiency value and the unknown substance peak area according to the model to quantify the concentration in a non-targeted manner. According to the method, model correction is carried out through a small amount of standard substances of an actual sample, the method is applied to actual environmental samples, and non-targeted quantification of perfluorinated compounds can be achieved.

Description

technical field [0001] The invention belongs to the field of analytical chemistry, and specifically relates to a method for targeted quantification of perfluorinated compounds based on high-resolution mass spectrometry of ultra-high performance liquid chromatography. Background technique [0002] PFASs are a class of artificially synthesized fluorocarbon skeletons (CnF 2n+1 ) and other surfactants with hydrophilic functional groups are widely used in fire protection, leather, pesticides and electroplating industries due to their good thermal stability, surface activity and hydrophobic and oleophobic properties. Since the 1950s, PFASs have been used Mass production. Until 2001, when PFASs were generally detected in animals, and their persistence and bioaccumulation were found, PFASs gradually attracted the attention of various countries. Due to potential risks, PFOS and its precursor compounds were included in the Stockholm Convention in 2009, and PFOA was included in the S...

AI Technical Summary

Problems solved by technology

[0005] In view of the increasing number of new detections of PFOAs, PFOSs and their substitutes in the current environmental media, most compounds have no standard reference, and it is difficult to quantify all detected compounds by targeted analysis methods. The present invention provides a method based on A model for non-targeted quantification of perfluorinated compounds by ultra-high-performance liquid chromatography and high-resolution mass spectrometry gradient elution injection

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