Introduction Cheminformatics Chemometrics: Principal Component Analysis (PCA) Overlap Density Heatmaps (ODH)

Experimental Materials and Methods

Results Simple Search PCA PCA and ODH Identification of Material Components

Conclusions

IR spectral identification of multi-component samples lends itself to a combination approach using Cheminformatics, PCA, ODH and Consensus Spectra.

• High degree of module interconnectivity.       Individual module provide partial answers       In totality a systematic and efficient analysis • Applicable to a wide variety of spectral identification problems.