All of the results presented in the article were obtained by analyzing 5 Raman files. The Raman data were saved in a folder named “Raman data”, and each file is identified by corresponding sample in the article (i.e. Sa1-5). Files can be opened by the WITec Control FIVE 5.2 PLUS software. To reproduce the results presented in article, it is necessary to use the WITec software and the existing data analysis functions, such as K-means clustering and built-in fitting function, followingthe methodology presented in the article. The generated data from the average spectra of K-means clustering may be fitted with any available fitting program to obtain similar accuracy.