The present study aimed to investigate the possibility of using hyperspectral imaging data to identify the invasive and weed species in agrocenoses ecosystem. The most common weeds in grain agrocenoses, i.e., Ambrosia artemisiifolia L., Euphorbia seguieriana Neck., Atriplex tatarica L., Glycyrrhiza glabra L., Setaria pumila (Poir.) Roem. and Schult, served as objects. The population of weeds, especially Ambrosia artemisiifolia is invasive for the selected region of study. Therefore, the shooting of objects was carried out with a hyperspectral camera, Cubert UHD185, and the values of 100 spectral channels were obtained from hyperspectral images. The values of 80 vegetation indices (VIs) were calculated. The material was processed using mathematical statistics (analysis of variance, t-test) and search methods of data analysis (principal component analysis, decision tree, and random forest). Using statistical methods, the simultaneous use of several VIs differentiated between species more deliberately and precisely. The combination of VIs Derivative index (D1), Chlorophyll content index (Datt3), and Pigment specific normalized difference (PSND) can be used for weeds identification. Using the decision tree method, VIs established a good division of weeds into groups; (1) perennial rhizomatous weeds (Euphorbia seguieriana, and Glycyrrhiza glabra), and (2) annual weeds (A. artemisiifolia, A. tatarica, and S. pumila); These Vis are Chlorophyll index (CI), D1, and Datt3. Using the random forest method, the VIs that have the greatest impact on Mean Decrease Accuracy and Mean Decrease Gini are D1, Datt3, PSND, and Double Peak Index (DPI). The use of spectral channel values for the identification of plant species using the principal component analysis, decision tree, and random forest methods showed worse results than when using VIs. A great similarity of the results was obtained with the help of statistical and search methods of data analysis.