Surface Enhanced Raman Spectroscopy Pb2+ Ion Detection Based on a Gradient Boosting Decision Tree Algorithm

Abstract

Lead pollution poses a serious threat to the natural environment, and a fast and high-sensitivity method is urgently needed. SERS can be used for the detection of Pb2+ ions, which is urgently needed. Based on the SERS spectral reference data set of lead nitride (Pb(NO3)2), a model for detecting Pb2+ was established by using a traditional machine learning algorithm and the GBDT algorithm. Principal component analysis was used to compare the batch effect reduction in different pretreatment methods in order to find the optimal combination of such methods and machine learning models. The combination of LightGBM algorithms successfully identified Pb2+ from cross-batch data, exceeding the 84.6% balanced accuracy of the baseline correction+ radial basis function kernel support vector machine (BC+RBFSVM) model and showing satisfactory results, with a 91.4% balanced accuracy and a 0.9313 area under the ROC curve.