CN-118351984-B - Intelligent screening method, device and equipment for sulfur/sulfonate surfactant

CN118351984BCN 118351984 BCN118351984 BCN 118351984BCN-118351984-B

Abstract

The invention belongs to the technical field of daily chemical product detection and analysis, and discloses an intelligent screening method, an intelligent screening device, intelligent screening equipment and an intelligent screening storage medium for a sulfur/sulfonate surfactant, wherein target secondary mass spectrum peaks containing characteristic ions are screened out from all secondary mass spectrum peaks in a mzXML file through pretreatment of a sample to be detected and high-resolution mass spectrum scanning of an ultra-high performance liquid chromatography, and the quality and peak intensity of all corresponding parent ions are extracted; if the mass difference of the two parent ions is in the sulfur element isotope mass difference range and the peak intensity ratio is in the appointed ratio range, parent ions with lower mass are selected as excimer ions, the structure information of the predicted molecular formula which is searched and matched in a database is generated, the simulated secondary mass spectrogram is obtained through simulated crushing, the simulated secondary mass spectrogram is compared with the actual secondary mass spectrogram, the predicted structure is determined, the sulfur/sulfonate surfactant is identified, the intelligent processing of high-resolution mass spectrum data can be realized, the data processing efficiency is improved, and the sensitivity and the accuracy are improved.

Inventors

TAN JIANHUA
HUANG MINHAN
LIANG WENYAO
YANG TAO
WEI JIAN
Mo Tingyuan
LI XINLING
WEN JIALIN
XIA ZEMIN
XI SHAOFENG

Assignees

广州质量监督检测研究院

Dates

Publication Date: 20260505
Application Date: 20240416

Claims (10)

1. An intelligent screening method for a sulfur/sulfonate surfactant, which is characterized by comprising the following steps: Performing pretreatment and high-resolution mass spectrum scanning on a sample to be detected to obtain original raw data of the sample to be detected; Converting the original raw data into mzXML format files, screening and filtering all secondary mass spectrum peaks in the mzXML format files, and selecting target secondary mass spectrum peaks containing characteristic ions; extracting primary mass spectrum data corresponding to a target secondary mass spectrum peak from mzXML format files, wherein the primary mass spectrum data comprises the mass and peak intensity of all parent ions; calculating the mass difference of the two parent ions, and if the mass difference of the two parent ions is in the sulfur element isotope mass difference range, calculating the peak intensity ratio of the two parent ions; If the peak intensity ratio is within the specified ratio range, selecting the parent ion with lower mass in the two parent ions as the excimer ion of the potential target compound; Generating a predicted molecular formula of the potential target compound according to the molecular formula distribution rule according to the quality of the excimer ions of the potential target compound, and searching in a database according to the predicted molecular formula to obtain matched structural information; performing simulation crushing according to the matched structural information to obtain a simulation secondary mass spectrogram; comparing the simulated secondary mass spectrum with an actual secondary mass spectrum of the excimer ion, and determining a predicted structure of the potential target compound according to the comparison result; and identifying the potential target compound as a sulfate surfactant or a sulfonate surfactant according to the actual secondary mass spectrum of the excimer ions.
2. The intelligent screening method for sulfur/sulfonate surfactant according to claim 1, wherein before comparing the simulated secondary mass spectrum with the actual secondary mass spectrum of the excimer ion, the method further comprises: The mass of the excimer ions of the potential target compound is introduced into the inclusion list of the UPLC-HRMS to obtain an actual secondary mass spectrum of the excimer ions of the potential target compound in PRM mode.
3. The intelligent screening method for sulfur/sulfonate surfactant according to claim 1, wherein identifying the potential target compound as sulfate surfactant or sulfonate surfactant based on the actual secondary mass spectrum of the excimer ion comprises: If the preset first fragment ions and second fragment ions exist in the actual secondary mass spectrogram of the excimer ions at the same time, judging that the potential target compound is a sulfate surfactant; And if only the preset first fragment ions exist in the actual secondary mass spectrum of the excimer ions and the second fragment ions do not exist, judging that the potential target compound is a sulfonate surfactant.
4. A sulfur/sulfonate surfactant intelligent screening method according to claim 3, wherein the first fragment ion is m/z= 79.9567 fragment ion and the second fragment ion is m/z= 96.9588 fragment ion.
5. An intelligent screening device for sulfur/sulfonate surfactant, comprising: The scanning unit is used for carrying out pretreatment and high-resolution mass spectrum scanning on the sample to be detected and obtaining original raw data of the sample to be detected; The filtering unit is used for converting the original raw data into mzXML-format files, screening and filtering all secondary mass spectrum peaks in the mzXML-format files, and selecting target secondary mass spectrum peaks containing characteristic ions; The extraction unit is used for extracting primary mass spectrum data corresponding to the target secondary mass spectrum peak from the mzXML format file, wherein the primary mass spectrum data comprises the mass and peak intensity of all parent ions; The calculating unit is used for calculating the mass difference of the two parent ions, and calculating the peak intensity ratio potentially containing the two parent ions if the mass difference of the two parent ions is in the sulfur element isotope mass difference range; A selection unit, configured to select a parent ion with a lower mass of the two parent ions as an excimer ion of the potential target compound if the peak intensity ratio is within the specified ratio range; The generation unit is used for generating a predicted molecular formula of the potential target compound according to the molecular formula distribution rule according to the mass of the excimer ion of the potential target compound, and searching in a database according to the predicted molecular formula to obtain matched structure information; the simulation unit is used for performing simulation crushing according to the matched structural information to obtain a simulation secondary mass spectrogram; the comparison unit is used for comparing the simulated secondary mass spectrogram with the actual secondary mass spectrogram of the excimer ion, and determining the predicted structure of the potential target compound according to the comparison result; and the identification unit is used for identifying the potential target compound as a sulfate surfactant or a sulfonate surfactant according to the actual secondary mass spectrum of the excimer ions.
6. The intelligent sulfur/sulfonate surfactant screening apparatus of claim 5, further comprising: And the acquisition unit is used for introducing the mass of the excimer ion of the potential target compound into the inclusion list of the UPLC-HRMS before the comparison unit compares the simulated secondary mass spectrum with the actual secondary mass spectrum of the excimer ion so as to acquire the actual secondary mass spectrum of the excimer ion of the potential target compound in the PRM mode.
7. The intelligent sulfur/sulfonate surfactant screening apparatus of claim 5, wherein the identification unit is specifically configured to determine that the potential target compound is a sulfate surfactant when a preset first fragment ion and a preset second fragment ion are present in the actual secondary mass spectrum of the excimer ion, and determine that the potential target compound is a sulfonate surfactant when only the preset first fragment ion is present and the second fragment ion is not present in the actual secondary mass spectrum of the excimer ion.
8. The intelligent sulfur/sulfonate surfactant screening apparatus of claim 7, wherein the first fragment ion is m/z = 79.9567 fragment ion and the second fragment ion is m/z = 96.9588 fragment ion.
9. An electronic device comprising a memory storing executable program code and a processor coupled to the memory, the processor invoking the executable program code stored in the memory for performing the intelligent sulfur/sulfonate surfactant screening method of any of claims 1-4.
10. A computer-readable storage medium storing a computer program, wherein the computer program causes a computer to execute the sulfur/sulfonate surfactant intelligent screening method according to any one of claims 1 to 4.

Description

Intelligent screening method, device and equipment for sulfur/sulfonate surfactant Technical Field The invention belongs to the technical field of daily chemical product detection and analysis, and particularly relates to an intelligent screening method and device for a sulfur/sulfonate surfactant, equipment and a storage medium. Background Since the sulfur/sulfonate surfactant has two distinct portions, a hydrophilic (water-soluble) head portion and a hydrophobic (fat-soluble) tail portion. The hydrophilic head is composed of sulphur/sulphonate groups which can interact with water molecules, thereby enabling the surfactant molecules to dissolve in water. The hydrophobic tail is composed of long chain fatty acids, which are mutually exclusive with water molecules, so that the surfactant molecules can form a film on the water surface. This structure allows the sulfur/sulfonate surfactant to act as a bridge between the water and the grease. When the sulfur/sulfonate surfactant molecules form a film on the water surface, they will encapsulate the water molecules inside the film, thereby reducing the attractive force between the water molecules. This allows the water to wet the surface more easily and to interact better with other substances, such as cleaning dirt or increasing foam. Thus, sulfur/sulfonate surfactants are widely used in life. For example, in personal care products, it is common in shampoos, body washes, toothpastes and facial cleansers because of its ability to generate a rich foam and to effectively remove grease and dirt. It is also useful in washing powder, detergents and other cleaning products to enhance detergency. However, their use is accompanied by some potential hazards. These compounds may cause irritation of the skin and eyes, especially at high concentrations or in prolonged contact. Long-term use of sulfur/sulfonate surfactant products can lead to dryness of the skin and hair because they remove natural oils. In addition, people who are sensitive to these chemicals may develop dermatitis or other allergic reactions. While sulfur/sulfonate surfactants are relatively biodegradable from an environmental point of view, their use in large quantities in water bodies can negatively impact the aquatic ecosystem. There are several methods of analysis of sulfur/sulfonate surfactants, each of which has certain limitations. Traditional methods include spectrophotometry, electrochemistry and chromatography. One common method is the methylene blue active assay (METHYLENE BLUE ACTIVE SUBSTANCES, MBAS), which involves the formation of blue anionic surfactant salts with methylene blue dye and measurement by spectrophotometry. However, these methods often lack sufficient selectivity to distinguish between different anionic groups or alkyl chain structures, making them poorly effective for detailed analysis of alkyl and alkoxyetherthio/sulphonates in complex mixtures. With the progress of technology in recent years, triple quadrupole tandem mass spectrometry is used to analyze characteristic ions of sulfur/sulfonate in a pre (precursor ion scanning) mode, and the presence or absence of sulfur/sulfonate surfactants in a sample is determined by comparing parent ion information scanned by each scanning channel. However, in the prior art, the mass spectrum resolution is not high, high false positives are easy to cause, the acquired data base line is too high, the impurity peaks are too many, and the sensitivity is insufficient. The collected data still need to be manually judged after being processed by software to obtain a result. In addition, the triple quadrupole tandem mass spectrometry targeted screening technology is adopted, the targeted screening can be only carried out aiming at known components, and sulfur/sulfonate surfactants with various structures cannot be covered. Disclosure of Invention The invention aims to provide an intelligent screening method, an intelligent screening device, intelligent screening equipment and an intelligent screening storage medium for sulfur/sulfonate surfactants, which can realize intelligent processing of high-resolution mass spectrum data, improve data processing efficiency, reduce artificial dependence, improve sensitivity and accuracy and reduce false positive rate. The invention discloses an intelligent screening method for a sulfur/sulfonate surfactant, which comprises the following steps: Performing pretreatment and high-resolution mass spectrum scanning on a sample to be detected to obtain original raw data of the sample to be detected; Converting the original raw data into mzXML format files, screening and filtering all secondary mass spectrum peaks in the mzXML format files, and selecting target secondary mass spectrum peaks containing characteristic ions; extracting primary mass spectrum data corresponding to a target secondary mass spectrum peak from mzXML format files, wherein the primary mass spectrum data comprises the mass and peak intensity of