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Cross-column density functional theory–based quantitative structure-retention relationship model development powered by machine learning
Quantitative structure-retention relationship (QSRR) modeling has emerged as an efficient alternative to predict analyte retention times using...
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Support Vector Models-Based Quantitative Structure–Retention Relationship (QSRR) in the Development and Validation of RP-HPLC Method for Multi-component Analysis of Anti-diabetic Drugs
This work emphasized the use of the quantitative structure–retention relationship (QSRR) approach in the prediction retention time of anti-diabetic...
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Quantitative Structure-Property Relationship for Critical Temperature of Alkenes with Quantum-Сhemical and Topological Indices
AbstractQuantitative structure-property relationship (QSPR) is developed between critical temperature and molecular structural descriptors of...
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Quantitative structure-property relationship (QSPR) study to predict retention time of polycyclic aromatic hydrocarbons using the random forest and artificial neural network methods
In this study, a quantitative structure-property relationship (QSPR) was used based on powerful methods, including random forest (RF) and...
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Diazobutanone-assisted isobaric labelling of phospholipids and sulfated glycolipids enables multiplexed quantitative lipidomics using tandem mass spectrometry
Mass spectrometry-based quantitative lipidomics is an emerging field aiming to uncover the intricate relationships between lipidomes and disease...
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Chemical Calculations—Introducing Quantitative Chemistry
In this chapter, we will learn how to express amounts of chemicals in ways that allow us to determine how they react with each other. We will look at...
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Develo** quantitative structure–retention relationship model to prediction of retention factors of some alkyl-benzenes in nano-LC
The present study intends to develop the quantitative structure–retention relationship (QSRR) models to predict the retention factor of some...
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Establishing performance metrics for quantitative non-targeted analysis: a demonstration using per- and polyfluoroalkyl substances
Non-targeted analysis (NTA) is an increasingly popular technique for characterizing undefined chemical analytes. Generating quantitative NTA (qNTA)...
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Quantitative control of subcellular protein localization with a photochromic dimerizer
Artificial control of intracellular protein dynamics with high precision provides deep insight into complicated biomolecular networks. Optogenetics...
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HPLC and HPLC–MS for Qualitative and Quantitative Analysis of Chinese Medicines
Active compounds derived from Chinese medicines (CMs) have already illustrated immense therapeutic potential over an array of different diseases, and...
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Study of Quantitative Structure Equilibrating Interaction of Retention Indices of Monomethylalkanes in Fossil Fuels by Multiple Linear Regression and Vector
AbstractA support vector machine model in quantitative structure–property interaction was developed for predicting retention indices of...
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Purification and Chromatographic Analyses of Cyclopentadienone Guaianolides from Artemisia leucodes Schrenk
Five cyclopentadienone sesquiterpene lactones: austricin, 5β(H)-austricin, achillin, grossmisin and leucomisin were obtained from the plant Artemisia...
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An integrated strategy of spectrum–effect relationship and near-infrared spectroscopy rapid evaluation based on back propagation neural network for quality control of Paeoniae Radix Alba
The quantitative analysis of near-infrared spectroscopy in traditional Chinese medicine has still deficiencies in the selection of the measured...
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QSRR modeling of the chromatographic retention behavior of some quinolone and sulfonamide antibacterial agents using firefly algorithm coupled to support vector machine
Quinolone and sulfonamide are two classes of antibacterial agents with an opulent history of medicinal chemistry features that contribute to their...
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Performance evaluation of E-nose and E-tongue combined with machine learning for qualitative and quantitative assessment of bear bile powder
Bear bile powder (BBP) is a valuable animal-derived product with a huge adulteration problem on market. It is a crucially important task to identify...
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Establishment and application of quantitative method for 22 organic acids in honey based on SPE-GC–MS
Honey, a natural healthy liquid bee product, is rich in amino acids, vitamins, and other essential nutrients. Different origin honeys also varied in...
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Effect of Infrared Treatment on Chemical and Structural Quality of Soybean: Quantitative Three-Dimensional Characterization Using X-Ray Microtomography
Soybean is a source of high-quality vegetable protein and a suitable substitute for meat protein. However, several factors, including a lengthy...
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Evaluation and Trend of Smart Clothing Research: Visualization Analysis Based on Bibliometric Analysis and Quantitative Statistics
Smart clothing encompass research in interdisciplinary fields such as industrial design, material applications, computer science, and medical...
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Quantitative hypoxia map** using a self-calibrated activatable nanoprobe
Hypoxia is a distinguished hallmark of the tumor microenvironment. Hypoxic signaling affects multiple gene expressions, resulting in tumor invasion...
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Uncertainty estimation strategies for quantitative non-targeted analysis
Non-targeted analysis (NTA) methods are widely used for chemical discovery but seldom employed for quantitation due to a lack of robust methods to...
