This invention belongs to the field of daily chemical
product testing and analysis technology. It discloses an intelligent
screening method, device, equipment, and storage medium for
sulfur /
sulfonate surfactants. The method involves pretreatment of the sample and high-
resolution mass spectrometry (UHPLC-MS / MS) scanning, converting the sample into an mzXML file. All secondary
mass spectrometry peaks in the file are screened to identify target secondary
mass spectrometry peaks containing characteristic ions. The
mass and
peak intensity of all corresponding precursor ions are extracted. If the mass difference between two precursor ions is within the range of
sulfur isotope mass difference and the
peak intensity ratio is within a specified range, the precursor
ion with the lower mass is selected as the quasi-molecular
ion. A predicted molecular formula is generated, and matching structural information is retrieved from a
database. Simulated fragmentation is used to obtain a simulated secondary
mass spectrum, which is compared with the actual secondary
mass spectrum to determine the predicted structure and identify
sulfur /
sulfonate surfactants. This intelligent
processing of high-
resolution mass spectrometry data improves
data processing efficiency, sensitivity, and accuracy.