Efficient membrane filtration requires the understanding of the membrane foulants and the functional properties of different membrane types in water purification. In this study, dead-end filtration of aquaculture system effluents was performed and the membrane foulants were investigated via nuclear magnetic resonance (NMR) spectroscopy. Several machine learning models (Random Forest; RF, Extreme Gradient Boosting; XGBoost, Support Vector Machine; SVM, and Neural Network; NN) were constructed, one to predict the maximum transmembrane pressure, for revealing the chemical compounds causing fouling, and the other to classify the membrane materials based on chemometric analysis of NMR spectra, for determining their effect on the properties of the different membrane types tested. Especially, RF models exhibited high accuracy; the important chemical shifts observed in both the regression and classification models suggested that the proportional patterns of sugars and proteins are key factors in the fouling progress and the classification of membrane types. Therefore, the proposed strategy of chemometric analysis of NMR spectra is suitable for membrane research, which aims at investigating comprehensively the fouling phenomenon and how the foulants and environmental conditions vary according to the filtration systems.