AIMC Topic: Spectrophotometry, Infrared

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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...
Image Interpretation, Computer-Assisted Optical Imaging Spectrophotometry, Infrared Cluster Analysis Supervised Machine Learning Colonic Diseases Colon Image Processing, Computer-Assisted Humans
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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...
Molecular Dynamics Simulation Spectrophotometry, Infrared Proteins Models, Chemical Methanol Neural Networks, Computer
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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...
Spectrophotometry, Infrared Decision Making Robotics Magnetic Resonance Spectroscopy Machine Learning Chemistry Techniques, Synthetic Indicators and Reagents Time Factors
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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...
Support Vector Machine Least-Squares Analysis Chromatography, High Pressure Liquid Mass Spectrometry Cimicifuga Spectrophotometry, Infrared Actaea
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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...
Beer Image Processing, Computer-Assisted Food Analysis Spectrophotometry, Infrared Machine Learning Algorithms
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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...
Spectrometry, X-Ray Emission Cell Death Polymerization Spectrophotometry, Infrared MCF-7 Cells KB Cells Polymers Bridged Bicyclo Compounds, Heterocyclic Humans Triterpenes Electrochemistry Antineoplastic Agents
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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...
Reproducibility of Results Chromatography, High Pressure Liquid Models, Theoretical Alprazolam Least-Squares Analysis Support Vector Machine Spectrophotometry, Infrared Tablets
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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...
Environmental Monitoring Microplastics Spectrophotometry, Infrared Neural Networks, Computer Algorithms
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Augmentation of Infrared Microscopy of White Blood Cells and Medical Measures for Rapid and Accurate Diagnosis of Bacterial or Viral Infections in Febrile Pediatric Oncology Patients: An Expert System-Based Study.

Analytical chemistry Jul 1, 2025
Infectious diseases, a major contributor to high mortality rates, often exhibit similar symptoms, despite variations in immune responses to bacterial or viral infections. Rapidly differentiating bacterial infections from viral infections in febrile p...
Child Humans Bacterial Infections Machine Learning C-Reactive Protein Male Female Infant Neoplasms Child, Preschool Leukocyte Count Leukocytes Fever Virus Diseases Microscopy Spectrophotometry, Infrared
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Toward Accurate PAH IR Spectra Prediction: Handling Charge Effects with Classical and Deep Learning Models.

Journal of chemical information and modeling May 26, 2025
Polycyclic aromatic hydrocarbons (PAHs) play a crucial role in astrochemistry, environmental studies, and combustion chemistry, yet interpreting their infrared (IR) spectra remains challenging due to the similarity of spectral features of many molecu...
Deep Learning Polycyclic Aromatic Hydrocarbons Spectrophotometry, Infrared Neural Networks, Computer
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