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Chemometrics

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Chemometric analysis in Raman spectroscopy from experimental design to machine learning-based modeling.

Nature protocols
Raman spectroscopy is increasingly being used in biology, forensics, diagnostics, pharmaceutics and food science applications. This growth is triggered not only by improvements in the computational and experimental setups but also by the development ...

SERS and advanced chemometrics - Utilization of Siamese neural network for picomolar identification of beta-lactam antibiotics resistance gene fragment.

Analytica chimica acta
The enormous development and expansion of antibiotic-resistant bacterial strains impel the intensive search for new methods for fast and reliable detection of antibiotic susceptibility markers. Here, we combined DNA-targeted surface functionalization...

Combining deep learning with chemometrics when it is really needed: A case of real time object detection and spectral model application for spectral image processing.

Analytica chimica acta
Deep learning (DL) being popularly used in computer vision applications is still in its early stage in chemometric domain for spectral image processing. Often the challenge is that there are too few samples from analytical laboratory experiments to p...

Human Remains Identification Using Micro-CT, Chemometric and AI Methods in Forensic Experimental Reconstruction of Dental Patterns after Concentrated Sulphuric Acid Significant Impact.

Molecules (Basel, Switzerland)
(1) Teeth, in humans, represent the most resilient tissues. However, exposure to concentrated acids might lead to their dissolving, thus making human identification difficult. Teeth often contain dental restorations from materials that are even more ...

[Rapid identification of geographic origins of Zingiberis Rhizoma by NIRS combined with chemometrics and machine learning algorithms].

Zhongguo Zhong yao za zhi = Zhongguo zhongyao zazhi = China journal of Chinese materia medica
In this study, 280 batches of Zingiberis Rhizoma samples from nine producing areas were analyzed to obtain infrared spectral information based on near-infrared spectroscopy(NIRS). Pluralistic chemometrics such as principal component analysis(PCA), pa...

Identification of liquors from the same brand based on ultraviolet, near-infrared and fluorescence spectroscopy combined with chemometrics.

Food chemistry
Accurate identification of various liquors from the same brand is of great significance for safeguarding the rights and interests of consumers and the market economy. Here, the spectral properties of liquors were studied based on ultraviolet (UV), ne...

Intelligent Discrete Deep Learning Based Classification Methodology in Chemometrics.

Journal of chemical information and modeling
In recent years, deep learning models have attracted much attention for classification purposes in chemometrics. The popularity of deep learning models in this field comes from their unique features like universal approximation capability with the de...