AIMC Topic: Spectrophotometry, Infrared
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Predicting Ewing Sarcoma Treatment Outcome Using Infrared Spectroscopy and Machine Learning.
Molecules (Basel, Switzerland)
Mar 19, 2019
BACKGROUND: Improved outcome prediction is vital for the delivery of risk-adjusted, appropriate and effective care to paediatric patients with Ewing sarcoma-the second most common paediatric malignant bone tumour. Fourier transform infrared (FTIR) sp...
SVM Optimization for Brain Tumor Identification Using Infrared Spectroscopic Samples.
Sensors (Basel, Switzerland)
Dec 18, 2018
The work presented in this paper is focused on the use of spectroscopy to identify the type of tissue of human brain samples employing support vector machine classifiers. Two different spectrometers were used to acquire infrared spectroscopic signatu...
Hyperspectral Tissue Image Segmentation Using Semi-Supervised NMF and Hierarchical Clustering.
IEEE transactions on medical imaging
Nov 26, 2018
Hyperspectral imaging (HSI) of tissue samples in the mid-infrared (mid-IR) range provides spectro-chemical and tissue structure information at sub-cellular spatial resolution. Disease states can be directly assessed by analyzing the mid-IR spectra of...
Transferable Dynamic Molecular Charge Assignment Using Deep Neural Networks.
Journal of chemical theory and computation
Aug 17, 2018
The ability to accurately and efficiently compute quantum-mechanical partial atomistic charges has many practical applications, such as calculations of IR spectra, analysis of chemical bonding, and classical force field parametrization. Machine learn...
Controlling an organic synthesis robot with machine learning to search for new reactivity.
Nature
Jul 18, 2018
The discovery of chemical reactions is an inherently unpredictable and time-consuming process. An attractive alternative is to predict reactivity, although relevant approaches, such as computer-aided reaction design, are still in their infancy. React...
Hyperspectral Imaging and Support Vector Machine: A Powerful Combination to Differentiate Black Cohosh (Actaea racemosa) from Other Cohosh Species.
Planta medica
Oct 6, 2017
(black cohosh) has a history of traditional use in the treatment of general gynecological problems. However, the plant is known to be vulnerable to adulteration with other cohosh species. This study evaluated the use of shortwave infrared hyperspect...
Assessment of beer quality based on foamability and chemical composition using computer vision algorithms, near infrared spectroscopy and machine learning algorithms.
Journal of the science of food and agriculture
Aug 8, 2017
BACKGROUND: Beer quality is mainly defined by its colour, foamability and foam stability, which are influenced by the chemical composition of the product such as proteins, carbohydrates, pH and alcohol. Traditional methods to assess specific chemical...
Betulin-loaded PEDOT films for regional chemotherapy.
Materials science & engineering. C, Materials for biological applications
Dec 28, 2016
Chemotherapy is one of the most commonly used cancer treatments. Even so, it has significant adverse effects on healthy tissues. These effects can be avoided through the use of regional chemotherapy, an approach based on delivering the anti-cancer ag...
PLS-LS-SVM based modeling of ATR-IR as a robust method in detection and qualification of alprazolam.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
Aug 31, 2016
According to the United States pharmacopeia (USP), Gold standard technique for Alprazolam determination in dosage forms is HPLC, an expensive and time-consuming method that is not easy to approach. In this study chemometrics assisted ATR-IR was intro...
An efficient and precise (micro)plastic identification method: feature infrared spectra extraction based on EIS-VIP-CARS and ANN modeling.
Environmental research
Aug 15, 2025
Understanding microplastics' (MPs) ecological impact necessitates their precise identification. To address the issue of the competitive adaptive reweighted sampling (CARS) algorithm extracting numerous feature wavenumber points (FWPs) that often miss...
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