讲座_化学计量学分析和可视化工具用于红外谱图检索

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.