RSC Advances
Chemometrics articles published in the last
6 months
Application of PLS–NN model based on mid-infrared spectroscopy in the origin identification of Cornus officinalis
The model proposed in this study has superior performance in the external test set.
RSC Adv., 2024,14, 15209-15219
https://doi.org/10.1039/D4RA00953C
Physicochemical, antibacterial and aromatic qualities of herbaceous peony (Paeonia lactiflora pall) tea with different varieties
The aim of this study was to evaluate the effect of five varieties on the quality of herbaceous peony tea.
RSC Adv., 2024,14, 14303-14310
https://doi.org/10.1039/D3RA08144C
Harnessing the power of natural deep eutectic solvents (choline chloride/sucrose) and polypropylene glycol in the formation of aqueous biphasic systems and the application of these systems in drug extraction
In recent times, there has been considerable interest in utilizing aqueous biphasic systems (ABSs) containing natural deep eutectic solvents (NADESs) for the extraction of various substances.
RSC Adv., 2024,14, 12349-12359
https://doi.org/10.1039/D3RA07066B
Quantitative analysis of the illegal addition of Atenolol in Panax notoginseng based on NIR–MIR spectral data fusion and calibration transfer
To address the issue of the common illegal addition of Atenolol in Panax notoginseng, we propose an approach that realizes multivariate calibration transfer between different particle sizes based on spectral data fusion.
RSC Adv., 2024,14, 12428-12437
https://doi.org/10.1039/D3RA08183D
Skin emitted volatiles analysis for noninvasive diagnosis: the current advances in sample preparation techniques for biomedical application
Analytical technique for monitoring skin-emitted metabolites to diagnose diseases.
RSC Adv., 2024,14, 12009-12020
https://doi.org/10.1039/D4RA01579G
LC-MS/DIA-based strategy for comprehensive flavonoid profiling: an Ocotea spp. applicability case
A user-friendly LC-MS data-independent acquisition-based strategy using open software for access to the flavonoid content of complex mixtures.
RSC Adv., 2024,14, 10481-10498
https://doi.org/10.1039/D4RA01384K
Switch-on near infrared emission in albumin behind dark fabric: toward application in forensic latent bloodstain detection
Near infrared switch-on emission of SO3C7 in albumin allows imaging behind dark fabric which can inhibit latent blood stain detection.
RSC Adv., 2024,14, 9254-9261
https://doi.org/10.1039/D4RA00756E
Photocatalytic degradation of drugs and dyes using a maching learning approach
The waste management industry uses an increasing number of mathematical prediction models to accurately forecast the behavior of organic pollutants during catalytic degradation.
RSC Adv., 2024,14, 9003-9019
https://doi.org/10.1039/D4RA00711E
Surface-enhanced Raman spectroscopy for characterization of filtrates of blood serum samples from patients with tuberculosis obtained by 50 kDa filtration devices
SERS analysis of filtrate portions of blood serum samples of tuberculosis patients obtained by centrifugal filtration utilizing 50 kDa devices.
RSC Adv., 2024,14, 8548-8555
https://doi.org/10.1039/D4RA00420E
Spectraformer: deep learning model for grain spectral qualitative analysis based on transformer structure
This study used portable near-infrared spectroscopy and various preprocessing techniques to explore universal methods. The spectraformer model showed superior performance among the compared machine learning models.
RSC Adv., 2024,14, 8053-8066
https://doi.org/10.1039/D3RA07708J
QSAR models for the ozonation of diverse volatile organic compounds at different temperatures
This study aims to develop reliable QSAR models for 149 VOCs across a broad temperature range. The models were constructed based on the combination of SMILES and temperature as an experimental condition, namely as quasi-SMILES.
RSC Adv., 2024,14, 8041-8052
https://doi.org/10.1039/D3RA08805G
Integrated resonance Rayleigh scattering approach utilizing Box–Behnken experimental design for the facile quantification of prucalopride in pharmaceutical tablets and human urine with sustainability assessment
Enhancement of the resonance Rayleigh scattering of eosin Y upon complex formation with prucalopride (PCP).
RSC Adv., 2024,14, 7797-7805
https://doi.org/10.1039/D3RA07980E
Making wood inspection easier: FTIR spectroscopy and machine learning for Brazilian native commercial wood species identification
Sawdust molecular spectra are used as input data for the machine-learning algorithm to classify/identify different wood species.
RSC Adv., 2024,14, 7283-7289
https://doi.org/10.1039/D4RA00174E
Surface-enhanced Raman spectroscopy for studying the interaction of organometallic compound bis(1,3-dihexylimidazole-2-yl) silver(I) hexafluorophosphate (V) with the biofilm of Escherichia coli
SERS study of interaction of organometallic compound bis(1,3-dihexylimidazole-2-yl) silver(I) hexafluorophosphate (V) with the biofilm of Escherichia coli.
RSC Adv., 2024,14, 7112-7123
https://doi.org/10.1039/D3RA08667D
Recent reports on the sensing strategy and the On-site detection of illegal drugs
In this review, works on the on-site detection of illegal drugs in recent years are summarised and discussed, most of which were published within the past five years.
RSC Adv., 2024,14, 6917-6929
https://doi.org/10.1039/D3RA06931A
Sensitive Cr3+ sensor based on novel poly(luminol-co-1,8-diaminonaphthalene)/CeO2/MWCNTs nanocomposites
In this study, PLim-DAN was synthesized and subsequently modified with MWCNTs and CeO2 NPs. The electroactivity of the developed nanocomposites was tested as an electrochemical sensor to measure the concentration of Cr3+ ions in phosphate buffers.
RSC Adv., 2024,14, 5797-5811
https://doi.org/10.1039/D4RA00542B
Use of Raman spectroscopy to study rat lung tissues for distinguishing asphyxia from sudden cardiac death
Determining asphyxia as the cause of death is difficult, but Raman spectroscopy combined with machine learning may serve as a simple and promising approach.
RSC Adv., 2024,14, 5665-5674
https://doi.org/10.1039/D3RA07684A
Surface-enhanced Raman spectroscopy for the characterization of bacterial pellets of Staphylococcus aureus infected by bacteriophage
SERS with silver nanoparticles analyzes effects of Siphoviridae bacteriophages on bacteria (Staphylococcus aureus), providing insights into phage-bacteria interactions.
RSC Adv., 2024,14, 5425-5434
https://doi.org/10.1039/D3RA07575C
Effective correction of dissolved organic carbon interference in nitrate detection using ultraviolet spectroscopy combined with the equivalent concentration offset method
A simple and rapid method for DOC interference correction based on an equivalent concentration offset method was proposed to address the challenging issue of DOC interference in nitrate detection in aquatic environments.
RSC Adv., 2024,14, 5370-5379
https://doi.org/10.1039/D3RA08000E
MolToxPred: small molecule toxicity prediction using machine learning approach
Machine learning-powered in silico prediction of small molecule toxicity: a stacked model approach.
RSC Adv., 2024,14, 4201-4220
https://doi.org/10.1039/D3RA07322J
Rapid deterioration in buried leather: archaeological implications
Understanding archaeological leather degradation helps inform economies, crafts, and technologies of historic communities.
RSC Adv., 2024,14, 3762-3770
https://doi.org/10.1039/D3RA07020D
Complete characterization of RNA biomarker fingerprints using a multi-modal ATR-FTIR and SERS approach for label-free early breast cancer diagnosis
With the multi-modal approach combining ATR-FTIR and SERS, we achieved an extended spectral range for molecular fingerprint detection of RNA biomarkers. Machine learning results shows 91.6% blind test accuracy for label-free breast cancer diagnosis.
RSC Adv., 2024,14, 3599-3610
https://doi.org/10.1039/D3RA05723B
A simple and reliable QSPR model for prediction of chromatography retention indices of volatile organic compounds in peppers
A simple and reliable QSPR model for the retention indices (RIs) of 273 identified volatile organic compounds (VOCs) of different types of pepper was developed with CORAL software. The proposed theoretical model is applied to estimate the retention indices (RIs) of new VOCs.
RSC Adv., 2024,14, 3186-3201
https://doi.org/10.1039/D3RA07960K
One-drop chemosensing of dapoxetine hydrochloride using opto-analysis by multi-channel μPAD decorated silver nanoparticles: introducing a paper-based microfluidic portable device/sensor toward naked-eye pharmaceutical analysis by lab-on-paper technology
Dapoxetine (DPX) belongs to the selective serotonin reuptake inhibitor (SSRI) class and functions by blocking the serotonin transporter and increasing serotonin activity, thereby delaying ejaculation.
RSC Adv., 2024,14, 2610-2620
https://doi.org/10.1039/D3RA06752A
Determination of phenolic compounds in water using a multivariate statistical analysis method combined with three-dimensional fluorescence spectroscopy
Phenolic compounds are toxic chemical pollutants present in water.
RSC Adv., 2024,14, 2235-2242
https://doi.org/10.1039/D3RA06917F
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