Dr. Edgar Acuna Profile

Dr. Edgar Acuna

at University of Puerto Rico

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Proceedings Article | 7 June 2024 Presentation + Paper

Machine learning algorithms for analytes classification based on simulated spectra

Edgar Acuna, Christopher Kendziora, Robert Furstenberg, Christopher Breshike, Drew Kendziora

Proceedings Volume 13031, 130310H (2024) https://doi.org/10.1117/12.3013758

KEYWORDS: Computer simulations, Machine learning, Principal component analysis, Diffuse reflectance spectroscopy

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We seek to detect and classify chemical threats based on their infrared spectra. Specifically, we are interested in utilizing spectral signatures observed with standoff technologies that interrogate analyte micro-particles on relevant substrate surfaces such as glass, metal and plastics. In this work, we have applied six Machine Learning algorithms to classify analytes based on their infrared spectra. Two synthetic datasets were used, the first one containing 40 analytes and the second one containing 55 analytes. In both datasets the analytes were synthetically placed onto 9 substrates. The 40 analytes dataset contains 18,000 spectra, 450 for each analyte with mass loading varying from 1 to 50 μg/cm². The 55 analytes dataset consists of 49,500 spectra, 900 for each analyte and mass loadings in the range 1 to 100 μg/cm². Two of the algorithms used in this work are coming from the statistical field; k nearest neighbors (k-NN) and Logistic Regression. The Support Vector Machine algorithm was developed by the Machine Learning community. Multilayer Perceptrons (MLP) as well as Convolutional Neural Networks are considered Deep Learning Algorithms. In addition to that, we have considered the hybrid deep learning algorithm one dimensional CNN-LSTM. Our experimental results lead us to the conclusion that k-NN and logistic regression outperform deep learning algorithms for our synthetic data sets. However, after dimensionality reduction using PCA, the accuracy of k-NN decreases and the performance of deep learning algorithms improves. We also considered the effect of mass loadings and added noise on the performance of the classifiers.

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