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- 2Classification
- 1Electronegativity
- 1Feature-Selection
- 1Gas Chromatography/Mass Spectrometry
- 1Gc
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Classifying Crystal Structures of Binary Compounds AB through Cluster Resolution Feature Selection and Support Vector Machine Analysis
Download2016
Adutwum, Lawrence A. , Harynuk, James, Mar, Arthur, Oliynyk, Anton O.
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...
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Unique Ion Filter: A data reduction tool for GC/MS data preprocessing prior to chemometric analysis
Download2014
Harynuk, James, Adutwum, Lawrence A.
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...