A comprehensive evaluation of OPTICS, GMM and K-means clustering methodologies for geochemical anomaly detection connected with sample catchment basins

The process of data-driven clustering to uncover geochemical anomalies linked to sample catchment basins (SCBs) includes a comprehensive framework to discern areas exhibiting unique geochemical attributes within a specified study area. The Ordering Points to Identify the Clustering Structure (OPTICS) method can serve as a robust methodology for detecting geochemical anomalies in SCBs. This is attributed to its capacity to effectively manage varying cluster densities, adaptively identify cluster numbers, exhibit resilience to noise, and display minimum sensitivity to parameters. A comparison was conducted in this research between the outcomes of the OPTICS clustering algorithm and two traditional clustering techniques, namely the Gaussian Mixture Model (GMM) and K-means clustering. In the following, the Expectation-Maximization (EM) technique is employed to train the GMM for clustering. Moreover, the Akaike Information Criterion (AIC) and Bayesian Information Criterion (BIC) as two validate statistical metrics implemented to ascertain the optimal number of components (clusters) belong to the GMM. It should be noted that the effectiveness of the clustering algorithms was further assessed using the Calinski-Harabasz (CH) index and the success-rate curves. OPTICS, a density-based clustering approach, was confirmed to be more effective than K-means and GMM for identifying MVT PbZn anomalies in Varcheh district, western Iran. Furthermore, the specified anomalies show a geo-spatial correspondence with the geological facts, and it has been observed that strong anomalies are more discoverable in close proximity to MVT PbZn occurrences. This work suggests a novel anomaly detection approach based on OPTICS, which exhibits superior performance and data-modeling efficiency. The main emphasis is on effectively distinguishing geochemical anomalies from sample data originating from populations with uncertain distributions.