Study of an LC-HRMS method to determine alkyl ethoxylates

CSAE_SW_KMD_.cdResult is a compiled file of the results of a LC-HRMS study on alkyl ethoxylates processed with Compound Discoverer 3.3 SP2 under the workflow: "Untargeted environmental research ID workflow with statistics" to detect and identify unknown compounds with differential analysis.The experimental design includes two treatments or factors in the study: 1. The use of neat solvent (S) vs. wheat extract (W), and 2. Different methods including only extraction solvent (M1), extraction solvent + salts (M2), and solvent + salts + ceramic homogenizers (M3). The result view file shows the generated mass defect values in the Compounds table based on selected mass defect type (floor rounding built-in by default in the Compounds table). The R script can be implemented by making use of the Scripting Node in order to calculate variables used for a customized ceiling rounding option to get a higher "resolution" to be able to separate the series KMD results by using the scatter plot. A scaled third colored dimension can represent the estimated charge to obtain a clear view of the string of homologous components in the scattered cloud of the KMD vs. m/z plot.Once identified the filter of checked compounds can be loaded to reduce the results of the Descriptive Statistics, the Principal Component Analysis, the Differential Analysis (Volcano plot) and the hierarchical cluster analysis only to the identified alkyl ethoxylates.This dataset contains the following files:KMD_calc_Ceiling.R — © Copyright 2024 Technical University of Denmark, licensed under MITCSAE_SW_KMD_.cdResult — licensed under CC BY-4.0CSAE_SW_KMD_.cdResultView —licensed under CC BY-4.0Checked_compounds.filterset — licensed under CC BY-4CSAE_SW_KMD_.scriptarchive.zip — licensed under CC BY-4.0node_args.json, licensed under CC BY-4.0ConsolidatedUnknownCompoundItem.txt, licensed under CC BY-4.0node_response.json, licensed under CC BY-4.0ConsolidatedUnknownCompoundItem.out.txt, licensed under CC BY-4.0<br><br><br>