Our new article about outliers filtering in MVA of LIBS data

Spectrochimica Acta Part B: Atomic Spectroscopy, Available online 5 August 2016, ISSN 0584-8547 http://dx.doi.org/10.1016/j.sab.2016.08.008 Abstract In this manuscript we highlight the necessity of outlier filtering prior the multivariate classification in Laser-Induced Breakdown Spectroscopy (LIBS) analyses. For the purpose of classification we chose to analyse BAM steel standards that possess similar composition of major and trace elements. To assess the improvement in figures of merit we compared the performance of three outlier filtering approaches (based on Principal Component Analysis, linear correlation and total spectral intensity) already separately discussed in the LIBS literature. The truncated data set was classified using Soft Independent Modelling of Class Analogies (SIMCA). Yielded results showed significant improvement in the performance of multivariate classification coupled to filtered data. The best performance was observed for the total spectral intensity filtering approach gaining the analytical figures of merit (overall accuracy, sensitivity, and specificity) over 98%. It is noteworthy that the results showed relatively low sensitivity and high specificity of the SIMCA algorithm regardless of the presence of outliers in the data sets. Moreover, it was shown that the variance in the data topology of training and testing data sets has a great impact on the consequent data classification. Highlights:

Improving figures of merit by outliers filtering: comparison of PCA, total spectral intensity, and linear correlation approaches.
Impact of random training and testing data sets topology on the consequent performance of the classification algorithm.