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Full-Text Articles in Chemistry
Differentiation Of Human, Dog, And Cat Hair Fibers Using Dart Tofms And Machine Learning, Laura Ahumada, Erin R. Mcclure-Price, Chad Kwong, Edgard O. Espinoza, John Santerre
Differentiation Of Human, Dog, And Cat Hair Fibers Using Dart Tofms And Machine Learning, Laura Ahumada, Erin R. Mcclure-Price, Chad Kwong, Edgard O. Espinoza, John Santerre
SMU Data Science Review
Hair is found in over 90% of crime scenes and has long been analyzed as trace evidence. However, recent reviews of traditional hair fiber analysis techniques, primarily morphological examination, have cast doubt on its reliability. To address these concerns, this study employed machine learning algorithms, specifically Linear Discriminant Analysis (LDA) and Random Forest, on Direct Analysis in Real Time time-of-flight mass spectra collected from human, cat, and dog hair samples. The objective was to develop a chemistry- and statistics-based classification method for unbiased taxonomic identification of hair. The results of the study showed that LDA and Random Forest were highly …
Correlation Effects On Intramolecular C-H...Oh And O-H...O Hydrogen Bond Interactions In Azelaic Acid: An Ab Initio Study, Sabina Kalata, Alina Huang, Ruben Parra
Correlation Effects On Intramolecular C-H...Oh And O-H...O Hydrogen Bond Interactions In Azelaic Acid: An Ab Initio Study, Sabina Kalata, Alina Huang, Ruben Parra
DePaul Discoveries
Electron correlation effects on both conventional, O-H…O, and nonconventional, C-H…O, intramolecular hydrogen bonds present in a selected azelaic acid folded conformation were evaluated ab initio using HF and MP2 methodologies. The relative strength of the hydrogen bonds was examined through different indicators derived from geometry, vibrational frequencies, and electron density along the hydrogen bond path. The HF method results in weaker O-H…O and C-H…O hydrogen bonds when compared with the corresponding results using the MP2 method. Additionally, the stability of the folded azelaic conformation is found to depend on the level of theory used. Accordingly, the zero-point corrected energies of …