• Journal of information and communication convergence engineering
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• v.21 no.3
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• pp.208-215
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• 2023

Deep learning techniques provide powerful solutions to several pattern-recognition problems, including Raman spectral classification. However, these networks require large amounts of labeled data to perform well. Labeled data, which are typically obtained in a laboratory, can potentially be alleviated by data augmentation. This study investigated various data augmentation techniques and applied multiple deep learning methods to Raman spectral classification. Raman spectra yield fingerprint-like information about chemical compositions, but are prone to noise when the particles of the material are small. Five augmentation models were investigated to build robust deep learning classifiers: weighted sums of spectral signals, imitated chemical backgrounds, extended multiplicative signal augmentation, and generated Gaussian and Poisson-distributed noise. We compared the performance of nine state-of-the-art convolutional neural networks with all the augmentation techniques. The LeNet5 models with background noise augmentation yielded the highest accuracy when tested on real-world Raman spectral classification at 88.33% accuracy. A class activation map of the model was generated to provide a qualitative observation of the results.

• Journal of the Korea Institute of Military Science and Technology
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• v.24 no.3
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• pp.264-271
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• 2021

Raman spectroscopy is an equipment that is widely used for classifying chemicals in chemical defense operations. However, the classification performance of Raman spectrum may deteriorate due to dark current noise, background noise, spectral shift by vibration of equipment, spectral shift by pressure change, etc. In this paper, we compare the classification accuracy of various machine learning algorithms including k-nearest neighbor, decision tree, linear discriminant analysis, linear support vector machine, nonlinear support vector machine, and convolutional neural network under noisy and spectral shifted conditions. Experimental results show that convolutional neural network maintains a high classification accuracy of over 95 % despite noise and spectral shift. This implies that convolutional neural network can be an ideal classification algorithm in a real combat situation where there is a lot of noise and spectral shift.

• Journal of Sensor Science and Technology
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• v.33 no.3
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• pp.139-146
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• 2024

Surface-enhanced Raman scattering (SERS) enables the detection of various types of π-conjugated biological and chemical molecules owing to its exceptional sensitivity in obtaining unique spectra, offering nondestructive classification capabilities for target analytes. Herein, we demonstrate an innovative strategy that provides significant machine learning (ML)-enabled predictive SERS platforms through surface-engineered graphene via complementary hybridization with Au nanoparticles (NPs). The hybridized Au NPs/graphene SERS platforms showed exceptional sensitivity (10^-7 M) due to the collaborative strong correlation between the localized electromagnetic effect and the enhanced chemical bonding reactivity. The chemical and physical properties of the demonstrated SERS platform were systematically investigated using microscopy and spectroscopic analysis. Furthermore, an innovative strategy employing ML is proposed to predict various analytes based on a featured Raman spectral database. Using a customized data-preprocessing algorithm, the feature data for ML were extracted from the Raman peak characteristic information, such as intensity, position, and width, from the SERS spectrum data. Additionally, sophisticated evaluations of various types of ML classification models were conducted using k-fold cross-validation (k = 5), showing 99% prediction accuracy.

• Korean Journal of Agricultural Science
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• v.50 no.4
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• pp.675-696
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• 2023

Terpenoids, also referred to as terpenes, are a large family of naturally occurring chemical compounds present in the essential oils extracted from medicinal plants. In this study, a nondestructive methodology was created by combining ATR-FT-IR (attenuated total reflectance-Fourier transform infrared), and Raman spectroscopy for the terpenoids assessment in medicinal plants essential oils from ten different geographical locations. Partial least squares regression (PLSR) and support vector regression (SVR) were used as machine learning methodologies. However, a deep learning based model called as one-dimensional convolutional neural network (1D CNN) were also developed for models comparison. With a correlation coefficient (R²) of 0.999 and a lowest RMSEP (root mean squared error of prediction) of 0.006% for the prediction datasets, the SVR model created for FT-IR spectral data outperformed both the PLSR and 1 D CNN models. On the other hand, for the classification of essential oils derived from plants collected from various geographical regions, the created SVM (support vector machine) classification model for Raman spectroscopic data obtained an overall classification accuracy of 0.997% which was superior than the FT-IR (0.986%) data. Based on the results we propose that FT-IR spectroscopy, when coupled with the SVR model, has a significant potential for the non-destructive identification of terpenoids in essential oils compared with destructive chemical analysis methods.

• Analytical Science and Technology
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• v.17 no.4
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• pp.315-321
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• 2004

The aim of this study was to investigate the evidential value of blue and black ballpoint pens on paper by nondestructive techniques. In this work, 21 blue and 22 black ballpoint pens which were purchased on different brands were analyzed by Raman Spectroscopy and Video Spectral Comparator (VSC). Surface-Enhanced Resonance Raman Spectroscopy (SERRS) with excitation at 685 nm and VSC with several spot light filters were used for the discrimination of ballpoint pen inks. In the SERR spectra, the ballpoint pen inks on paper could be shown sharp spectral bands and distinguished by their band shapes and relative intensities. In the blue and black ballpoint pen inks, the discriminating powers (DP) by SERRS were 0.85 and 0.67 and the DP by VSC were 0.88 and 0.90, respectively. The DP by combined sequence of techniques was all 0.97 in both black and blue ballpoint pen inks.

• The Journal of the Korea Contents Association
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• v.9 no.2
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• pp.432-438
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• 2009

In this paper, we evaluated the performance of the automatic classifier applied for the discrimination of acute alcoholic liver injury and chronic liver fibrosis. The classifier uses the discriminant peaks of the preprocessed Raman spectrum as a feature set. In preprocessing step, we subtract baseline and apply Savitzky-Golay smoothing filter which is known to be useful at preserving peaks. After identifying discriminant peaks from the spectra, we carried out the classification experiments using MAP and neural networks. According to the experimental results, the classifier shows the promising results to diagnosis alcoholic liver injury and chronic liver fibrosis. Classification results over 80% means that the peaks used as a feature set is useful for diagnosing liver disease.

• Journal of the Korea Academia-Industrial cooperation Society
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• v.12 no.11
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• pp.5150-5155
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• 2011

Alzheimer's disease (AD) and vascular dementia (VD) are the most common dementia. In this paper, we proposed a region selection for classification of AD, VD and normal (NOR) based on micro-Raman spectra from platelet. The preprocessing step is a smoothing followed by background elimination to the original spectra. Then we applied the minmax method for normalization. After the inspection of the preprocessed spectra, we found that 725-777, 1504-1592 and 1632-1700 $cm^{-1}$ regions are the most discriminative features in AD, VD and NOR spectra. We applied the feature transformation using PCA (principal component analysis) and NMF (nonnegative matrix factorization). The classification result of MAP(maximum a posteriori probability) involving 327 spectra transformed features using proposed local region showed about 92.8 % true classification average rate.

• Journal of the Korea Academia-Industrial cooperation Society
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• v.19 no.3
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• pp.32-39
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• 2018

Raman spectra exhibit differences in intensity depending on the measuring equipment and environmental conditions even for the same material. This restricts the pattern recognition approach of Raman spectroscopy and is an issue that must be solved for the sake of its practical application, so as to enable the reusability of the Raman database and interoperability between Raman devices. To this end, previous studies assumed the existence of a transfer function between the measurement devices to obtain a direct spectral correction. However, this method cannot cope with other conditions that cause various intensity distortions. Therefore, we propose a classification method using linear intensity calibration which can deal with various measurement conditions more flexibly. In order to evaluate the performance of the proposed method, a Raman library containing 14033 chemical substances was used for identification. Ten kinds of chemical Raman spectra measured using three different Raman spectroscopes were used as the experimental data. The experimental results show that the proposed method achieves 100% discrimination performance against the intensity-distorted spectra and shows a high correlation score for the identified material, thus making it a useful tool for the identification of chemical substances.