Results 51 to 60 of about 12,027 (208)

Implementation of Machine Learning Models to Predict Functionality of Pea Flour From Its Composition

Cereal Chemistry, EarlyView.
ABSTRACT Background and Objectives The goal of this research was to examine the relationship between the composition and functionality of pea flour using the following machine learning algorithms: linear regression, partial least squares regression (PLSR), Gaussian process regression (GPR), support vector regression, gradient‐boosted decision trees ...
Colten N. Nickerson, Sarah Hogarth, Andrea K. Stone, Gene C. Arganosa, Pankaj Bhowmik, Tom D. Warkentin, Jordan Ubbens, Michael T. Nickerson   +7 more
wiley   +1 more source

Superphanes: Facile and efficient preparation, functionalization and unique properties

Tetrahedron Chem, 2022
Superphanes, compounds in which the two benzene rings clamped parallel on top of each other by six bridges, have been attracting considerable interest because of their structural beauty and symmetry.
Aimin Li, Yuanchu Liu, Wei Zhou, Yunqi Jiang, Qing He   +4 more
doaj   +1 more source

Data‐driven simulation of crude distillation using Aspen HYSYS and comparative machine learning models

The Canadian Journal of Chemical Engineering, EarlyView.
Integrated Aspen HYSYS–machine learning framework for predicting product yields and quality variables. Abstract Crude oil refining is a complex process requiring precise modelling to optimize yield, quality, and efficiency. This study integrates Aspen HYSYS® simulations with machine learning techniques to develop predictive models for key refinery ...
Aldimiro Paixão Domingos, Heleno Bispo, Thiago Vaz da Costa, Sérgio Mauro da Silva Neiro   +3 more
wiley   +1 more source

A comprehensive review on the applications of chemometrics in analytical chemistry

Journal of Applied Pharmaceutical Research
Background: This article presents a review of the various applications of chemometrics in analytical chemistry. Chemometrics is essential to analytical chemistry because it provides sophisticated methods for extracting, analyzing, and interpreting ...
Projesh Saha, Bibhas Pandit, Soma Pramanik, Bhupendra Shrestha   +3 more
doaj   +1 more source

Second-order calibration applied to quantification of two active components of Schisandra chinensis in complex matrix

Journal of Pharmaceutical Analysis, 2012
The effectiveness of traditional Chinese medicine (TCM) against various diseases urges more low cost, speed and sensitive analytical methods for investigating the phamacology of TCM and providing a theoretical basis for clinical use.
Xiao-Hua Zhang, Hai-Long Wu, Jian-Yao Wang, Yao Chen, Yong-Jie Yu, Chong-Chong Nie, Chao Kang, De-Zhu Tu, Ru-Qin Yu   +8 more
doaj   +1 more source

Cyclodextrins as Chiral Selectors in Capillary Electrophoresis—Recent Developments in Understanding Analyte Complexation and Applications in Pharmaceutical Analysis

ELECTROPHORESIS, EarlyView.
Cyclodextrins are the most often applied chiral selectors in CE enantioseparations. In combination with NMR spectroscopy and molecular modeling, studies for an understanding of chiral recognition underlying enantioseparations have been performed.
Gerhard K. E. Scriba
wiley   +1 more source

General (hetero)polyaryl amine synthesis via multicomponent cycloaromatization of amines

Nature Communications
(Hetero)polyaryl amines are extensively prevalent in pharmaceuticals, fine chemicals, and materials but the intricate and varied nature of their structures severely restricts their synthesis. Here, we present a selective multicomponent cycloaromatization
Lebin Su, Jianyu Dong, Yang Shen, Shimin Xie, Shaofeng Wu, Neng Pan, Feng Liu, Qian Shang, Fangfang Cai, Tian-Bing Ren, Lin Yuan, Shuang-Feng Yin, Li-Biao Han, Yongbo Zhou   +13 more
doaj   +1 more source

Strategies for Identification and Mitigation of Sanguinarine in Mustard Oil Adulterated by Argemone—A Comprehensive Review

Food Chemistry International, EarlyView.
Sanguinarine, a toxic alkaloid present in argemone, can lead to epidemic dropsy or chronic diseases through DNA intercalation and immune system suppression. Regulatory efforts face challenges due to economic motivations for adulteration as well as technical, social, and infrastructure barriers.
Gururaj Pejavara Narayana, Subhangi Panigrahi, Suresh Kumar Kalakandan, Hema Vincent, Ashish Rawson   +4 more
wiley   +1 more source

ADME-Space: a new tool for medicinal chemists to explore ADME properties

Scientific Reports, 2017
We introduce a new chemical space for drugs and drug-like molecules, exclusively based on their in silico ADME behaviour. This ADME-Space is based on self-organizing map (SOM) applied to 26,000 molecules. Twenty accurate QSPR models, describing important
Giovanni Bocci, Emanuele Carosati, Philippe Vayer, Alban Arrault, Sylvain Lozano, Gabriele Cruciani   +5 more
doaj   +1 more source

Chemometrics and Modeling

CHIMIA, 2001
Chemometrics is a chemical discipline in which mathematical and statistical techniques are applied to design experiments or to analyze chemical data. An important part of chemometrics is modeling, in which one tries to relate two or more characteristics in such a way that the obtained model represents reality as closely as possible.
Estienne, Frederic, Yvan, Vander Heyden, Massart, Desire   +2 more
openaire   +2 more sources