On-line LC x LC-HRMS to confirm the presence of organic micro pollutants and transformation products in environmental samples
Year: 2021
Type: conference-paper
Abstract: While environmental concerns constantly increase, it is important to develop reliable analytical methods to detect and identify micropollutants and transformation products. However, these compounds can be difficult to identify due to their low concentrations and the high complexity of environmental samples. Water samples are usually analyzed by suspect screening using UHPLC-HRMS. Mass spectrometry provides information about molecular weight and isotopic pattern but these data are often insufficient and chromatography is used to confirm the retention of the compounds thanks to standards. However, most of the time these standards are unavailable for transformation products (TPs). To address this problem, Quantitative Structure Retention Relationship (QSRR) models can be used to predict chromatographic retention from molecular descriptors. For this purpose, a model based on a C18 phase has recently been developed with attractive predictive capabilities (±14%ACN). In this study, we developed a 60-minute LC x LC-HRMS analysis method to further improve the prediction level. Two orthogonal dimensions were found and a QSRR model was developed in each dimension. This approach was applied to a river sample and a solution of TPs.
Source: HAL
Language: English
Subfield: Food Science
Domain: Life Sciences
Open Access status: green
OpenAlex ID: W4391077802