Mobile phase and column chemistry selection for high sensitivity non-targeted LC/ESI/HRMS screening of water

Souihi, Amina; Mohai, Miklos Peter; Martin, Jonathan W.; Kruve, Anneli

doi:10.1016/j.aca.2023.341573

Cited by 3 publications

(2 citation statements)

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“… 3 This furthermore results in a low comparability of NTS results between different laboratories. 4 For example, 2350 compounds were tentatively identified in an interlaboratory comparison led by Rostkowski et al; 5 however, less than 40% of these compounds were reported by more than one laboratory. The reasons for the low number of commonly reported compounds and lack of reproducibility are hard to pinpoint due to the absence of performance characteristics.…”

Section: Introductionmentioning

confidence: 99%

“…Most laboratories use nonstandardized nontargeted LC/ESI/HRMS methods utilizing different chromatographic conditions and acquisition modes; therefore, the scope of LC/ESI/HRMS methods might be significantly different and the results from NTS might be hard to reproduce or compare . This furthermore results in a low comparability of NTS results between different laboratories . For example, 2350 compounds were tentatively identified in an interlaboratory comparison led by Rostkowski et al; however, less than 40% of these compounds were reported by more than one laboratory.…”

Section: Introductionmentioning

confidence: 99%

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Estimating LoD-s Based on the Ionization Efficiency Values for the Reporting and Harmonization of Amenable Chemical Space in Nontargeted Screening LC/ESI/HRMS

Souihi,

Kruve

2024

Anal. Chem.

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Nontargeted LC/ESI/HRMS aims to detect and identify organic compounds present in the environment without prior knowledge; however, in practice no LC/ESI/HRMS method is capable of detecting all chemicals, and the scope depends on the instrumental conditions. Different experimental conditions, instruments, and methods used for sample preparation and nontargeted LC/ESI/HRMS as well as different workflows for data processing may lead to challenges in communicating the results and sharing data between laboratories as well as reduced reproducibility. One of the reasons is that only a fraction of method performance characteristics can be determined for a nontargeted analysis method due to the lack of prior information and analytical standards of the chemicals present in the sample. The limit of detection (LoD) is one of the most important performance characteristics in target analysis and directly describes the detectability of a chemical. Recently, the identification and quantification in nontargeted LC/ESI/HRMS (e.g., via predicting ionization efficiency, risk scores, and retention times) have significantly improved due to employing machine learning. In this work, we hypothesize that the predicted ionization efficiency could be used to estimate LoD and thereby enable evaluating the suitability of the LC/ESI/ HRMS nontargeted method for the detection of suspected chemicals even if analytical standards are lacking. For this, 221 representative compounds were selected from the NORMAN SusDat list (S0), and LoD values were determined by using 4 complementary approaches. The LoD values were correlated to ionization efficiency values predicted with previously trained random forest regression. A robust regression was then used to estimate LoD values of unknown features detected in the nontargeted screening of wastewater samples. These estimated LoD values were used for prioritization of the unknown features. Furthermore, we present LoD values for the NORMAN SusDat list with a reversed-phase C 18 LC method.

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Section: Introductionmentioning

confidence: 99%