Chem+Machine Learning

We are trying to predict standard/calibration curve using machine learning model. Standard curve helps to get the concentration in LC-MS (liquid chromatography and Mass spectrometry) corresponding to known signal of an analyte. The prediction of standard curve depend on chemical variation, instrument variation and sample prep variation. I need help to incorporate factors affecting instrument variation and sample prep variation into machine learning model. This is called feature engineering in Machine Learning. This is the paper to get started on https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.9b01096