Analyzing Raman spectroscopic data

Abstract

Abstract This chapter is a short introduction into the data analysis pipeline, which is typically utilized to analyze Raman spectra. We empathized in the chapter that this data analysis pipeline must be tailored to the specific application of interest. Nevertheless, the tailored data analysis pipeline consists always of the same general procedures applied sequentially. The utilized procedures correct for artefacts, standardize the measured spectral data and translate the spectroscopic signals into higher level information. These computational procedures can be arranged into separate groups namely data pre-treatment, pre-processing and modeling. Thereby the pre-treatment aims to correct for non-sample-dependent artefacts, like cosmic spikes and contributions of the measurement device. The block of procedures, which needs to be applied next, is called pre-processing. This group consists of smoothing, baseline correction, normalization and dimension reduction. Thereafter, the analysis model is constructed and the performance of the models is evaluated. Every data analysis pipeline should be composed of procedures of these three groups and we describe every group in this chapter. After the description of data pre-treatment, pre-processing and modeling, we summarized trends in the analysis of Raman spectra namely model transfer approaches and data fusion. At the end of the chapter we tried to condense the whole chapter into guidelines for the analysis of Raman spectra.