ArticleJournal of the American Society for Mass Spectrometry2023
Electrospray Ionization Efficiency Predictions and Analytical Standard Free Quantification for SFC/ESI/HRMS.
Article in Journal of the American Society for Mass Spectrometry, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
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Who cites it
9 citing papers in PubMed.
- Needle-free, Liquid Metal-embedded Electrospray Deposition System for Controlled Microdroplet Printing.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2026Article
- Metabolomics and Pharmacometabolomics: Advancing Precision Medicine in Drug Discovery and Development.Metabolites · 2025Review
- Not One Method to Rule Them All: A Comparative Study of Chromatographic Platforms (RP-LC-, HILIC-, SFC-, and IC-HRMS) for Water Analysis.Analytical chemistry · 2025Article
- Artificial Neural Networks: An Innovative Approach Used for Elucidation of Ionization Processes in Supercritical Fluid Chromatography-Mass Spectrometry.Analytical chemistry · 2025Article
- Recent Developments in Single-Cell Metabolomics by Mass Spectrometry─A Perspective.Journal of proteome research · 2025Review
- Toward Machine Learning Electrospray Ionization Sensitivity Prediction for Semiquantitative Lipidomics in Stem Cells.Journal of chemical information and modeling · 2025Article
- Degradation of catecholate, hydroxamate, and carboxylate model siderophores by extracellular enzymes.PloS one · 2025Article
- Modeling the relative response factor of small molecules in positive electrospray ionization.RSC advances · 2024Article
- Non-target screening in water analysis: recent trends of data evaluation, quality assurance, and their future perspectives.Analytical and bioanalytical chemistry · 2024Review
Corrections and comments
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Authors and funding
3 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Supercritical fluid chromatography (SFC) is a promising, sustainable, and complementary alternative to liquid chromatography (LC) and has often been coupled with high resolution mass spectrometry (HRMS) for nontarget screening (NTS). Recent developments in predicting the ionization efficiency for LC/ESI/HRMS have enabled quantification of chemicals detected in NTS even if the analytical standards of the detected and tentatively identified chemicals are unavailable. This poses the question of whether analytical standard free quantification can also be applied in SFC/ES/HRMS. We evaluate both the possibility to transfer an ionization efficiency predictions model, previously trained on LC/ESI/HRMS data, to SFC/ESI/HRMS as well as training a new predictive model on SFC/ESI/HRMS data for 127 chemicals. The response factors of these chemicals ranged over 4 orders of magnitude in spite of a postcolumn makeup flow, expectedly enhancing the ionization of the analytes. The ionization efficiency values were predicted based on a random forest regression model from PaDEL descriptors and predicted values showed statistically significant correlation with the measured response factors (
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