Study on the Experimental Accuracy of Raman Spectral Parameters

Abstract

Raman spectroscopy is considered an essential spectroscopic technique due to its simplicity, non-destructive nature, and ability to provide molecular fingerprinting. These qualities make it applicable across numerous research fields. Accurate Raman data analysis can uncover remarkable sub-microscopic phenomena such as local structural changes, electron-phonon and spin-phonon coupling, and ionic displacements. Therefore, understanding the precision involved in collecting and analyzing Raman data has become critically important. Omitting proper calibration and validation methods can lead to significant errors. In this article, we present a study on how improper validation methods of a spectrometer and inaccurate data fitting can cause substantial inaccuracies in spectral parameters. We demonstrate that the accuracy of Raman spectral parameters heavily relies on the spectrometer’s validation process, the choice of fitting function, and the consideration of errors caused by instrument randomness and resolution. Additionally, our study offers a method for assessing the uncertainty of Raman spectral parameters for a given spectrometer system. This is crucial for optimization, especially when dealing with subtle changes in spectral parameters to reduce inaccuracies.