Study of an LC-HRMS method to determine alkyl ethoxylates

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.