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- 2Automotive Gasoline Samples
- 1Gas Chromatography/Mass Spectrometry
Classifying Crystal Structures of Binary Compounds AB through Cluster Resolution Feature Selection and Support Vector Machine AnalysisDownload
Partial least-squares discriminant analysis (PLS-DA) and support vector machine (SVM) techniques were applied to develop a crystal structure predictor for binary AB compounds. Models were trained and validated on the basis of the classification of 706 AB compounds adopting the seven most common...
Using raw GC/MS data as the X-block for chemometric modeling has the potential to provide better classification models for complex samples when compared to using the total ion current (TIC), extracted ion chromatograms/profiles (EIC/EIP), or integrated peak tables. However, the abundance of raw...