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1.
Lasers Med Sci ; 39(1): 175, 2024 Jul 06.
Article in English | MEDLINE | ID: mdl-38970671

ABSTRACT

This study aimed to identify differences in the composition of whole blood of patients with chronic kidney disease (CKD), before and after a hemodialysis session (HDS), and possible differences in blood composition between stages and between genders using Raman spectroscopy and principal component analysis (PCA). Whole blood samples were collected from 40 patients (20 women and 20 men), before and after a HDS. Raman spectra were obtained and the spectra were evaluated by PCA and partial least squares (PLS) regression. Mean spectra and difference spectrum between the groups were calculated: stages Before and After HDS, and gender Women and Men, which had their most intense peaks identified. Stage: mean spectra and difference spectrum indicated positive peaks that could be assigned to red blood cells, hemoglobin and deoxi-hemoglobin in the group Before HDS. There was no statistically significant difference by PCA. Gender: mean spectra and difference spectrum Before HDS indicated positive peaks that could be assigned to red blood cells, hemoglobin and deoxi-hemoglobin with greater intensity in the group Women, and negative peaks to white blood cells and serum, with greater intensity in the group Men. There was statistically significant difference by PCA, which also identified the peaks assigned to white blood cells, serum and porphyrin for Women and red blood cells and amino acids (tryptophan) for Men. PLS model was able to classify the spectra of the gender with 83.7% accuracy considering the classification per patient. The Raman technique highlighted gender differences in pacients with CKD.


Subject(s)
Principal Component Analysis , Renal Dialysis , Renal Insufficiency, Chronic , Spectrum Analysis, Raman , Humans , Male , Female , Spectrum Analysis, Raman/methods , Renal Insufficiency, Chronic/therapy , Renal Insufficiency, Chronic/blood , Middle Aged , Adult , Aged , Hemoglobins/analysis , Erythrocytes/chemistry , Least-Squares Analysis
2.
J Oleo Sci ; 73(7): 1001-1013, 2024.
Article in English | MEDLINE | ID: mdl-38945919

ABSTRACT

The negative impact of lipid peroxidation on health is intimately tied to its oxidation products. In this study, methyl oleate was oxidized at 180℃ for 0, 2, 4, 8 and 12 h respectively. The free radicals and volatile components generated during the oxidation process were determined using electron spin resonance and headspace solid-phase microextraction (HS-SPME)-GC-MS. The pro-inflammatory effects of oxidized methyl oleate were evaluated in RAW264.7 cells. Then partial least-squares regression (PLSR) models were established for predicting the 3 pro-inflammatory genes expression based on the volatile components. The results revealed that the alkoxy radical content increased rapidly during oxidation from 4 h to 8 h, and the rate of oxidation of methyl oleate dropped after 8 h. A total of 27 volatile oxidation compounds were detected by HS-SPME-GC-MS. The content of most compounds, including aldehydes, esters, and acids, exhibited a pattern of initial increase and then decrease as the oxidation time increased. Similarly, the proinflammatory effects of oxidized methyl oleate peaked after 8 h of oxidation. The PLSR quantitative prediction models showed that the coefficient of determination (R2P) between the predicted and measured values of the 3 inflammatory gene expressions were 0.915, 0.946 and 0.951 respectively. The established PLSR model predicts the pro-inflammatory effects of oxidized methyl oleate well and provides a theoretical foundation for quick evaluation of the pro-inflammatory effects of oxidized lipids.


Subject(s)
Oleic Acids , Oxidation-Reduction , Mice , Animals , RAW 264.7 Cells , Lipid Peroxidation , Volatile Organic Compounds/isolation & purification , Volatile Organic Compounds/analysis , Gas Chromatography-Mass Spectrometry , Free Radicals , Gene Expression/drug effects , Solid Phase Microextraction , Inflammation/metabolism , Time Factors , Least-Squares Analysis
3.
Aging (Albany NY) ; 16(11): 9599-9624, 2024 05 31.
Article in English | MEDLINE | ID: mdl-38829766

ABSTRACT

BACKGROUND: Prostate cancer (PCa) is a malignant tumor of the male reproductive system, and its incidence has increased significantly in recent years. This study aimed to further identify candidate biomarkers with prognostic and diagnostic significance by integrating gene expression and DNA methylation data from PCa patients through association analysis. MATERIAL AND METHODS: To this end, this paper proposes a sparse partial least squares regression algorithm based on hypergraph regularization (HR-SPLS) by integrating and clustering two kinds of data. Next, module 2, with the most significant weight, was selected for further analysis according to the weight of each module related to DNA methylation and mRNAs. Based on the DNA methylation sites in module 2, this paper uses multiple machine learning methods to construct a PCa diagnosis-related model of 10-DNA methylation sites. RESULTS: The results of Receiver Operating Characteristic (ROC) analysis showed that the DNA methylation-related diagnostic model we constructed could diagnose PCa patients with high accuracy. Subsequently, based on the mRNAs in module 2, we constructed a prognostic model for 7-mRNAs (MYH11, ACTG2, DDR2, CDC42EP3, MARCKSL1, LMOD1, and MYLK) using multivariate Cox regression analysis. The prognostic model could predict the disease free survival of PCa patients with moderate to high accuracy (area under the curve (AUC) =0.761). In addition, Gene Set EnrichmentAnalysis (GSEA) and immune analysis indicated that the prognosis of patients in the risk group might be related to immune cell infiltration. CONCLUSIONS: Our findings may provide new methods and insights for identifying disease-related biomarkers by integrating DNA methylation and gene expression data.


Subject(s)
Algorithms , Biomarkers, Tumor , DNA Methylation , Prostatic Neoplasms , Humans , Male , Prostatic Neoplasms/genetics , Prostatic Neoplasms/diagnosis , Prostatic Neoplasms/pathology , Prognosis , Biomarkers, Tumor/genetics , Least-Squares Analysis , RNA, Messenger/metabolism , RNA, Messenger/genetics , Gene Expression Regulation, Neoplastic , Machine Learning , ROC Curve
4.
J Chem Inf Model ; 64(13): 5006-5015, 2024 Jul 08.
Article in English | MEDLINE | ID: mdl-38897609

ABSTRACT

In this work, a new model with broad utility for quantitative spectroscopy development is reported. A primary objective of this work is to create a novel modeling procedure that may allow for higher automation of the model development process. The fundamental concept is simple yet powerful even for complex spectra and is employed with no additional preprocessing. This approach is applicable for several types of spectroscopic data to develop regression models that have similar or greater quality than the current methods. The key modeling steps are a matrix transformation and subsequent feature selection process that are collectively referred to as iterative regression of corrective baselines (IRCB). The transformed matrix (Xtransform) is a linearized form of the original X data set. Features from Xtransform that are predictive of Y can be ranked and selected by ordinary least-squares regression. The best features (rows of Xtransform) are linear depictions of Y that can be utilized to develop regression models with several machine learning models. The IRCB workflow is first detailed by using a case study of Fourier transform infrared (FTIR) spectroscopy for prepared solutions of a three-component mixture. Next, IRCB is applied and compared to benchmark results for the 2006 "Chimiométrie" near-infrared spectroscopy (NIR) soil composition challenge and Raman measurements of a simulated nuclear waste slurry.


Subject(s)
Machine Learning , Spectroscopy, Fourier Transform Infrared/methods , Least-Squares Analysis , Regression Analysis
5.
Spectrochim Acta A Mol Biomol Spectrosc ; 320: 124544, 2024 Nov 05.
Article in English | MEDLINE | ID: mdl-38850822

ABSTRACT

Long-term studies have shown a bias drift over time in the prediction performance of near-infrared spectroscopy measurement systems. This bias drift generally requires extra laboratory reference measurements to detect and correct for this bias. Since these reference measurements are expensive and time consuming, there is a need for advanced methodologies for bias drift monitoring and correction without the need for taking extra samples. In this study, we propose and validate a method to monitor the bias drift and two methods to tackle it. The first method requires no extra measurements and uses a modified version of Partial Least Squares Regression to estimate and correct the bias. This method is based on the assumption that the mean concentration of the predicted component remains constant over time. The second method uses regular bulk milk measurements as a reference for bias correction. This method compares the measured concentrations of the bulk milk to the volume-weighted average concentrations of individual milk samples predicted by the sensor. Any difference between the actual and calculated bulk milk composition is then used to perform a bias correction on the predictions by the sensor system. The effectiveness of these methods to improve the component prediction was evaluated on data originating from a custom-built sensor that automatically measures the NIR reflectance and transmittance spectra of raw milk on the farm. We evaluate the practical use case where models for predicting the milk composition are trained upon installation of the sensor at the farm, and later used to predict the composition of subsequent samples over a period of more than 6 months. The effectiveness of the fully unsupervised method was confirmed when the mean concentration of the milk samples remained constant, while the effectiveness reduced when this was not the case. The bulk milk correction method was effective when all relevant samples for the component were measured by the sensor and included in the analyzed bulk milk, but is less effective when samples included in the bulk which are not measured by the sensor system. When the necessary conditions are met, these methods can be used to extend the lifetime of deployed prediction models by significantly reducing the bias on the predicted values.


Subject(s)
Milk , Spectroscopy, Near-Infrared , Milk/chemistry , Spectroscopy, Near-Infrared/methods , Animals , Least-Squares Analysis , Farms , Cattle , Bias
6.
Spectrochim Acta A Mol Biomol Spectrosc ; 320: 124579, 2024 Nov 05.
Article in English | MEDLINE | ID: mdl-38850824

ABSTRACT

Among the severe foodborne illnesses, listeriosis resulting from the pathogen Listeria monocytogenes exhibits one of the highest fatality rates. This study investigated the application of near infrared hyperspectral imaging (NIR-HSI) for the classification of three L. monocytogenes serotypes namely serotype 4b, 1/2a and 1/2c. The bacteria were cultured on Brain Heart Infusion agar, and NIR hyperspectral images were captured in the spectral range 900-2500 nm. Different pre-processing methods were applied to the raw spectra and principal component analysis was used for data exploration. Classification was achieved with partial least squares discriminant analysis (PLS-DA). The PLS-DA results revealed classification accuracies exceeding 80 % for all the bacterial serotypes for both training and test set data. Based on validation data, sensitivity values for L. monocytogenes serotype 4b, 1/2a and 1/2c were 0.69, 0.80 and 0.98, respectively when using full wavelength data. The reduced wavelength model had sensitivity values of 0.65, 0.85 and 0.98 for serotype 4b, 1/2a and 1/2c, respectively. The most relevant bands for serotype discrimination were identified to be around 1490 nm and 1580-1690 nm based on both principal component loadings and variable importance in projection scores. The outcomes of this study demonstrate the feasibility of utilizing NIR-HSI for detecting and classifying L. monocytogenes serotypes on growth media.


Subject(s)
Hyperspectral Imaging , Listeria monocytogenes , Principal Component Analysis , Serogroup , Spectroscopy, Near-Infrared , Listeria monocytogenes/isolation & purification , Listeria monocytogenes/classification , Spectroscopy, Near-Infrared/methods , Hyperspectral Imaging/methods , Discriminant Analysis , Least-Squares Analysis
7.
Spectrochim Acta A Mol Biomol Spectrosc ; 320: 124595, 2024 Nov 05.
Article in English | MEDLINE | ID: mdl-38850828

ABSTRACT

The abuse of antibiotics has caused gradually increases drug-resistant bacterial strains that pose health risks. Herein, a sensitive SERS sensor coupled multivariate calibration was proposed for quantification of antibiotics in milk. Initially, octahedral gold-silver nanocages (Au@Ag MCs) were synthesized by Cu2O template etching method as SERS substrates, which enhanced the plasmonic effect through sharp edges and hollow nanostructures. Afterwards, five chemometric algorithms, like partial least square (PLS), uninformative variable elimination-PLS (UVE-PLS), competitive adaptive reweighted sampling-PLS (CARS-PLS), random frog-PLS (RF-PLS), and convolutional neural network (CNN) were applied for TTC and CAP. RF-PLS performed optimally for TTC and CAP (Rc = 0.9686, Rp = 0.9648, RPD = 3.79 for TTC and Rc = 0.9893, Rp = 0.9878, RPD = 5.88 for CAP). Furthermore, the detection limit of 0.0001 µg/mL for both TTC and CAP was obtained. Finally, satisfactory (p > 0.05) results were obtained with the standard HPLC method. Therefore, SERS combined RF-PLS could be applied for fast, nondestructive sensing of TTC and CAP in milk.


Subject(s)
Anti-Bacterial Agents , Gold , Metal Nanoparticles , Milk , Silver , Spectrum Analysis, Raman , Gold/chemistry , Silver/chemistry , Anti-Bacterial Agents/analysis , Spectrum Analysis, Raman/methods , Milk/chemistry , Metal Nanoparticles/chemistry , Calibration , Animals , Food Contamination/analysis , Limit of Detection , Least-Squares Analysis , Food Analysis/methods , Algorithms
8.
Spectrochim Acta A Mol Biomol Spectrosc ; 320: 124539, 2024 Nov 05.
Article in English | MEDLINE | ID: mdl-38870693

ABSTRACT

The quality of the grains during the fumigation process can significantly affect the flavour and nutritional value of Shanxi aged vinegar (SAV). Hyperspectral imaging (HSI) was used to monitor the extent of fumigated grains, and it was combined with chemometrics to quantitatively predict three key physicochemical constituents: moisture content (MC), total acid (TA) and amino acid nitrogen (AAN). The noise reduction effects of five spectral preprocessing methods were compared, followed by the screening of optimal wavelengths using competitive adaptive reweighted sampling. Support vector machine classification was employed to establish a model for discriminating fumigated grains, and the best recognition accuracy reached 100%. Furthermore, the results of partial least squares regression slightly outperformed support vector machine regression, with correlation coefficient for prediction (Rp) of 0.9697, 0.9716, and 0.9098 for MC, TA, and AAN, respectively. The study demonstrates that HSI can be employed for rapid non-destructive monitoring and quality assessment of the fumigation process in SAV.


Subject(s)
Acetic Acid , Algorithms , Fumigation , Hyperspectral Imaging , Spectroscopy, Near-Infrared , Fumigation/methods , Spectroscopy, Near-Infrared/methods , Acetic Acid/chemistry , Hyperspectral Imaging/methods , Chemometrics/methods , Support Vector Machine , Least-Squares Analysis
9.
Spectrochim Acta A Mol Biomol Spectrosc ; 320: 124639, 2024 Nov 05.
Article in English | MEDLINE | ID: mdl-38878723

ABSTRACT

Precision nutrient management in orchard crops needs precise, accurate, and real-time information on the plant's nutritional status. This is limited by the fact that it requires extensive leaf sampling and chemical analysis when it is to be done over more extensive areas like field- or landscape scale. Thus, rapid, reliable, and repeatable means of nutrient estimations are needed. In this context, lab-based remote sensing or spectroscopy has been explored in the current study to predict the foliar nutritional status of the cashew crop. Novel spectral indices (normalized difference and simple ratio), chemometric modeling, and partial least square regression (PLSR) combined machine learning modeling of the visible near-infrared hyperspectral data were employed to predict macro- and micronutrients content of the cashew leaves. The full dataset was divided into calibration (70 % of the full dataset) and validation (30 % of the full dataset) datasets. An independent validation dataset was used for the validation of the algorithms tested. The approach of spectral indices yielded very poor and unreliable predictions for all eleven nutrients. Among the chemometric models tested, the performance of the PLSR was the best, but still, the predictions were not acceptable. The PLSR combined machine learning modeling approach yielded acceptable to excellent predictions for all the nutrients except sulphur and copper. The best predictions were observed when PLSR was combined with Cubist for nitrogen, phosphorus, potassium, manganese, and zinc; support vector machine regression for calcium, magnesium, iron, copper, and boron; elastic net for sulphur. The current study showed hyperspectral remote sensing-based models could be employed for non-destructive and rapid estimation of cashew leaf macro- and micro-nutrients. The developed approach is suggested to employ within the operational workflows for site-specific and precision nutrient management of the cashew orchards.


Subject(s)
Anacardium , Machine Learning , Micronutrients , Plant Leaves , Anacardium/chemistry , Plant Leaves/chemistry , Micronutrients/analysis , Least-Squares Analysis , Spectroscopy, Near-Infrared/methods , Chemometrics/methods
10.
Spectrochim Acta A Mol Biomol Spectrosc ; 320: 124638, 2024 Nov 05.
Article in English | MEDLINE | ID: mdl-38880076

ABSTRACT

This work aimed to set inline Raman spectroscopy models to monitor biochemically (viable cell density, cell viability, glucose, lactate, glutamine, glutamate, and ammonium) all upstream stages of a virus-like particle-making process. Linear (Partial least squares, PLS; Principal components regression, PCR) and nonlinear (Artificial neural networks, ANN; supported vector machine, SVM) modeling approaches were assessed. The nonlinear models, ANN and SVM, were the more suitable models with the lowest absolute errors. The mean absolute error of the best models within the assessed parameter ranges for viable cell density (0.01-8.83 × 106 cells/mL), cell viability (1.3-100.0 %), glucose (5.22-10.93 g/L), lactate (18.6-152.7 mg/L), glutamine (158-1761 mg/L), glutamate (807.6-2159.7 mg/L), and ammonium (62.8-117.8 mg/L) were 1.55 ± 1.37 × 106 cells/mL (ANN), 5.01 ± 4.93 % (ANN), 0.27 ± 0.22 g/L (SVM), 4.7 ± 2.6 mg/L (SVM), 51 ± 49 mg/L (ANN), 57 ± 39 mg/L (SVM) and 2.0 ± 1.8 mg/L (ANN), respectively. The errors achieved, and best-fitted models were like those for the same bioprocess using offline data and others, which utilized inline spectra for mammalian cell lines as a host.


Subject(s)
Spectrum Analysis, Raman , Spectrum Analysis, Raman/methods , Least-Squares Analysis , Glucose/analysis , Neural Networks, Computer , Cell Survival/drug effects , Glutamic Acid/analysis , Support Vector Machine , Principal Component Analysis , Glutamine/analysis , Lactic Acid/analysis , Ammonium Compounds/analysis
11.
Food Res Int ; 189: 114564, 2024 Aug.
Article in English | MEDLINE | ID: mdl-38876596

ABSTRACT

Total volatile basic nitrogen (TVB-N) serves as a crucial indicator for evaluating the freshness of salmon. This study aimed to achieve accurate and non-destructive prediction of TVB-N content in salmon fillets stored in multiple temperature settings (-20, 0, -4, 20 °C, and dynamic temperature) using near-infrared (NIR) and Raman spectroscopy. A partial least square support vector machine (LSSVM) regression model was established through the integration of NIR and Raman spectral data using low-level data fusion (LLDF) and mid-level data fusion (MLDF) strategies. Notably, compared to a single spectrum analysis, the LLDF approach provided the most accurate prediction model, achieving an R2P of 0.910 and an RMSEP of 1.922 mg/100 g. Furthermore, MLDF models based on 2D-COS and VIP achieved R2P values of 0.885 and 0.906, respectively. These findings demonstrated the effectiveness of the proposed method for precise quantitative detection of salmon TVB-N, laying a technical foundation for the exploration of similar approaches in the study of other meat products. This approach has the potential to assess and monitor the freshness of seafood, ensuring consumer safety and enhancing product quality.


Subject(s)
Nitrogen , Salmon , Seafood , Spectroscopy, Near-Infrared , Spectrum Analysis, Raman , Support Vector Machine , Animals , Spectrum Analysis, Raman/methods , Spectroscopy, Near-Infrared/methods , Seafood/analysis , Nitrogen/analysis , Temperature , Least-Squares Analysis
12.
Luminescence ; 39(6): e4803, 2024 Jun.
Article in English | MEDLINE | ID: mdl-38880967

ABSTRACT

Hypertension and hyperlipidemia are two common conditions that require effective management to reduce the risk of cardiovascular diseases. Among the medications commonly used for the treatment of these conditions, valsartan and pitavastatin have shown significant efficacy in lowering blood pressure and cholesterol levels, respectively. In this study, synchronous spectrofluorimetry coupled to chemometric analysis tools, specifically concentration residual augmented classical least squares (CRACLS) and spectral residual augmented classical least squares (SRACLS), was employed for the determination of valsartan and pitavastatin simultaneously. The developed models exhibited excellent predictive performance with relative root mean square error of prediction (RRMSEP) of 2.253 and 2.1381 for valsartan and pitavastatin, respectively. Hence, these models were successfully applied to the analysis of synthetic samples and commercial formulations as well as plasma samples with high accuracy and precision. Besides, the greenness and blueness profiles of the determined samples were also evaluated to assess their environmental impact and analytical practicability. The results demonstrated excellent greenness and blueness scores with AGREE score of 0.7 and BAGI score of 75 posing the proposed method as reliable and sensitive approach for the determination of valsartan and pitavastatin with potential applications in pharmaceutical quality control, bioanalytical studies, and therapeutic drug monitoring.


Subject(s)
Quinolines , Spectrometry, Fluorescence , Valsartan , Quinolines/chemistry , Quinolines/blood , Valsartan/chemistry , Valsartan/blood , Least-Squares Analysis
13.
Sci Rep ; 14(1): 13794, 2024 06 14.
Article in English | MEDLINE | ID: mdl-38877066

ABSTRACT

Mayo Imaging Classification (MIC) for predicting future kidney growth in autosomal dominant polycystic kidney disease (ADPKD) patients is calculated from a single MRI/CT scan assuming exponential kidney volume growth and height-adjusted total kidney volume at birth to be 150 mL/m. However, when multiple scans are available, how this information should be combined to improve prediction accuracy is unclear. Herein, we studied ADPKD subjects ( n = 36 ) with 8+ years imaging follow-up (mean = 11 years) to establish ground truth kidney growth trajectory. MIC annual kidney growth rate predictions were compared to ground truth as well as 1- and 2-parameter least squares fitting. The annualized mean absolute error in MIC for predicting total kidney volume growth rate was 2.1 % ± 2 % compared to 1.1 % ± 1 % ( p = 0.002 ) for a 2-parameter fit to the same exponential growth curve used for MIC when 4 measurements were available or 1.4 % ± 1 % ( p = 0.01 ) with 3 measurements averaging together with MIC. On univariate analysis, male sex ( p = 0.05 ) and PKD2 mutation ( p = 0.04 ) were associated with poorer MIC performance. In ADPKD patients with 3 or more CT/MRI scans, 2-parameter least squares fitting predicted kidney volume growth rate better than MIC, especially in males and with PKD2 mutations where MIC was less accurate.


Subject(s)
Kidney , Magnetic Resonance Imaging , Polycystic Kidney, Autosomal Dominant , Humans , Polycystic Kidney, Autosomal Dominant/diagnostic imaging , Polycystic Kidney, Autosomal Dominant/pathology , Polycystic Kidney, Autosomal Dominant/physiopathology , Male , Female , Kidney/diagnostic imaging , Kidney/pathology , Least-Squares Analysis , Adult , Organ Size , Magnetic Resonance Imaging/methods , Middle Aged , Tomography, X-Ray Computed/methods
14.
Sensors (Basel) ; 24(11)2024 May 24.
Article in English | MEDLINE | ID: mdl-38894153

ABSTRACT

As a non-destructive, fast, and cost-effective technique, near-infrared (NIR) spectroscopy has been widely used to determine the content of bioactive components in tea. However, due to the similar chemical structures of various catechins in black tea, the NIR spectra of black tea severely overlap in certain bands, causing nonlinear relationships and reducing analytical accuracy. In addition, the number of NIR spectral wavelengths is much larger than that of the modeled samples, and the small-sample learning problem is rather typical. These issues make the use of NIRS to simultaneously determine black tea catechins challenging. To address the above problems, this study innovatively proposed a wavelength selection algorithm based on feature interval combination sensitivity segmentation (FIC-SS). This algorithm extracts wavelengths at both coarse-grained and fine-grained levels, achieving higher accuracy and stability in feature wavelength extraction. On this basis, the study built four simultaneous prediction models for catechins based on extreme learning machines (ELMs), utilizing their powerful nonlinear learning ability and simple model structure to achieve simultaneous and accurate prediction of catechins. The experimental results showed that for the full spectrum, the ELM model has better prediction performance than the partial least squares model for epicatechin (EC), epicatechin gallate (ECG), epigallocatechin (EGC), and epigallocatechin gallate (EGCG). For the feature wavelengths, our proposed FIC-SS-ELM model enjoys higher prediction performance than ELM models based on other wavelength selection algorithms; it can simultaneously and accurately predict the content of EC (Rp2 = 0.91, RMSEP = 0.019), ECG (Rp2 = 0.96, RMSEP = 0.11), EGC (Rp2 = 0.97, RMSEP = 0.15), and EGCG (Rp2 = 0.97, RMSEP = 0.35) in black tea. The results of this study provide a new method for the quantitative determination of the bioactive components of black tea.


Subject(s)
Algorithms , Catechin , Spectroscopy, Near-Infrared , Tea , Catechin/analysis , Catechin/chemistry , Catechin/analogs & derivatives , Spectroscopy, Near-Infrared/methods , Tea/chemistry , Least-Squares Analysis , Machine Learning
15.
Sensors (Basel) ; 24(11)2024 May 30.
Article in English | MEDLINE | ID: mdl-38894312

ABSTRACT

To evaluate the suitability of an analytical instrument, essential figures of merit such as the limit of detection (LOD) and the limit of quantification (LOQ) can be employed. However, as the definitions k nown in the literature are mostly applicable to one signal per sample, estimating the LOD for substances with instruments yielding multidimensional results like electronic noses (eNoses) is still challenging. In this paper, we will compare and present different approaches to estimate the LOD for eNoses by employing commonly used multivariate data analysis and regression techniques, including principal component analysis (PCA), principal component regression (PCR), as well as partial least squares regression (PLSR). These methods could subsequently be used to assess the suitability of eNoses to help control and steer processes where volatiles are key process parameters. As a use case, we determined the LODs for key compounds involved in beer maturation, namely acetaldehyde, diacetyl, dimethyl sulfide, ethyl acetate, isobutanol, and 2-phenylethanol, and discussed the suitability of our eNose for that dertermination process. The results of the methods performed demonstrated differences of up to a factor of eight. For diacetyl, the LOD and the LOQ were sufficiently low to suggest potential for monitoring via eNose.


Subject(s)
Beer , Electronic Nose , Limit of Detection , Principal Component Analysis , Beer/analysis , Least-Squares Analysis , Volatile Organic Compounds/analysis
16.
J Acoust Soc Am ; 155(6): 3639-3653, 2024 Jun 01.
Article in English | MEDLINE | ID: mdl-38836771

ABSTRACT

The estimation of auditory evoked potentials requires deconvolution when the duration of the responses to be recovered exceeds the inter-stimulus interval. Based on least squares deconvolution, in this article we extend the procedure to the case of a multi-response convolutional model, that is, a model in which different categories of stimulus are expected to evoke different responses. The computational cost of the multi-response deconvolution significantly increases with the number of responses to be deconvolved, which restricts its applicability in practical situations. In order to alleviate this restriction, we propose to perform the multi-response deconvolution in a reduced representation space associated with a latency-dependent filtering of auditory responses, which provides a significant dimensionality reduction. We demonstrate the practical viability of the multi-response deconvolution with auditory responses evoked by clicks presented at different levels and categorized according to their stimulation level. The multi-response deconvolution applied in a reduced representation space provides the least squares estimation of the responses with a reasonable computational load. matlab/Octave code implementing the proposed procedure is included as supplementary material.


Subject(s)
Acoustic Stimulation , Evoked Potentials, Auditory , Evoked Potentials, Auditory/physiology , Humans , Acoustic Stimulation/methods , Male , Adult , Electroencephalography/methods , Female , Least-Squares Analysis , Young Adult , Signal Processing, Computer-Assisted , Reaction Time , Auditory Perception/physiology
17.
BMC Med Imaging ; 24(1): 155, 2024 Jun 20.
Article in English | MEDLINE | ID: mdl-38902641

ABSTRACT

BACKGROUND: Osteoporosis (OP) is a common chronic metabolic bone disease characterized by decreased bone mineral content and microstructural damage, leading to increased fracture risk. Traditional methods for measuring bone density have limitations in accurately distinguishing vertebral bodies and are influenced by vertebral degeneration and surrounding tissues. Therefore, novel methods are needed to quantitatively assess changes in bone density and improve the accurate diagnosis of OP. METHODS: This study aimed to explore the applicative value of the iterative decomposition of water and fat with echo asymmetry and least-squares estimation-iron (IDEAL-IQ) sequence combined with intravoxel incoherent motion diffusion-weighted imaging (IVIM-DWI) for the diagnosis of osteoporosis. Data from 135 patients undergoing dual-energy X-ray absorptiometry (DXA), IDEAL-IQ, and IVIM-DWI were prospectively collected and analyzed. Various parameters obtained from IVIM-DWI and IDEAL-IQ sequences were compared, and their diagnostic efficacy was evaluated. RESULTS: Statistically significant differences were observed among the three groups for FF, R2*, f, D, DDC values, and BMD values. FF and f values exhibited negative correlations with BMD values, with r=-0.313 and - 0.274, respectively, while R2*, D, and DDC values showed positive correlations with BMD values, with r = 0.327, 0.532, and 0.390, respectively. Among these parameters, D demonstrated the highest diagnostic efficacy for osteoporosis (AUC = 0.826), followed by FF (AUC = 0.713). D* exhibited the lowest diagnostic performance for distinguishing the osteoporosis group from the other two groups. Only D showed a significant difference between genders. The AUCs for IDEAL-IQ, IVIM-DWI, and their combination were 0.74, 0.89, and 0.90, respectively. CONCLUSIONS: IDEAL-IQ combined with IVIM-DWI provides valuable information for the diagnosis of osteoporosis and offers evidence for clinical decisions. The superior diagnostic performance of IVIM-DWI, particularly the D value, suggests its potential as a more sensitive and accurate method for diagnosing osteoporosis compared to IDEAL-IQ. These findings underscore the importance of integrating advanced imaging techniques into clinical practice for improved osteoporosis management and highlight the need for further research to explore the full clinical implications of these imaging modalities.


Subject(s)
Absorptiometry, Photon , Bone Density , Diffusion Magnetic Resonance Imaging , Osteoporosis , Humans , Female , Osteoporosis/diagnostic imaging , Male , Diffusion Magnetic Resonance Imaging/methods , Middle Aged , Aged , Prospective Studies , Least-Squares Analysis , Adult , Aged, 80 and over
18.
PLoS One ; 19(6): e0299362, 2024.
Article in English | MEDLINE | ID: mdl-38905177

ABSTRACT

To explore an effective analysis model and method for estimating Cinnamomum camphora's (C. camphora's) growth using unmanned aerial vehicle (UAV) multispectral technology, we obtained C. camphora's canopy spectral reflectance using a UAV-mounted multispectral camera and simultaneously measured four single-growth indicators: Soil and Plant Analyzer Development (SPAD)value, aboveground biomass (AGB), plant height (PH), and leaf area index (LAI). The coefficient of variation and equal weighting methods were used to construct the comprehensive growth monitoring indicators (CGMI) for C. camphora. A multispectral inversion model of integrated C. camphora growth was established using the multiple linear regression (MLR), partial least squares (PLS), support vector regression (SVR), random forest (RF), radial basis function neural network (RBFNN), back propagation neural network (BPNN), and whale optimization algorithm (WOA)-optimized BPNN models. The optimal model was selected based on the coefficient of determination (R2), normalized root mean square error (NRMSE) and mean absolute percentage error (MAPE). Our findings indicate that apparent differences in the accuracy with different model, and the WOA-BPNN model is the best model to invert the growth potential of C. camphora, the R2 of the model test set was 0.9020, the RMSE was 0.0722, and the MAPE was 7%. The R2 of the WOA-BPNN model improved by 18%, the NRMSE decreased by 33%, and the MAPE decreased by 9% compared with the BPNN model. This study provides technical support for the modern field management of C. camphora essential oil and other dwarf forestry industries.


Subject(s)
Algorithms , Cinnamomum camphora , Cinnamomum camphora/growth & development , Unmanned Aerial Devices , Biomass , Animals , Soil/chemistry , Plant Leaves/growth & development , Least-Squares Analysis , Neural Networks, Computer
19.
PLoS One ; 19(6): e0304018, 2024.
Article in English | MEDLINE | ID: mdl-38905213

ABSTRACT

Fractional order algorithms demonstrate superior efficacy in signal processing while retaining the same level of implementation simplicity as traditional algorithms. The self-adjusting dual-stage fractional order least mean square algorithm, denoted as LFLMS, is developed to expedite convergence, improve precision, and incurring only a slight increase in computational complexity. The initial segment employs the least mean square (LMS), succeeded by the fractional LMS (FLMS) approach in the subsequent stage. The latter multiplies the LMS output, with a replica of the steering vector (R) of the intended signal. Mathematical convergence analysis and the mathematical derivation of the proposed approach are provided. Its weight adjustment integrates the conventional integer ordered gradient with a fractional-ordered. Its effectiveness is gauged through the minimization of mean square error (MSE), and thorough comparisons with alternative methods are conducted across various parameters in simulations. Simulation results underscore the superior performance of LFLMS. Notably, the convergence rate of LFLMS surpasses that of LMS by 59%, accompanied by a 49% improvement in MSE relative to LMS. So it is concluded that the LFLMS approach is a suitable choice for next generation wireless networks, including Internet of Things, 6G, radars and satellite communication.


Subject(s)
Algorithms , Signal Processing, Computer-Assisted , Least-Squares Analysis , Computer Simulation , Models, Theoretical
20.
Transl Psychiatry ; 14(1): 231, 2024 Jun 01.
Article in English | MEDLINE | ID: mdl-38824172

ABSTRACT

Mapping brain-behaviour associations is paramount to understand and treat psychiatric disorders. Standard approaches involve investigating the association between one brain and one behavioural variable (univariate) or multiple variables against one brain/behaviour feature ('single' multivariate). Recently, large multimodal datasets have propelled a new wave of studies that leverage on 'doubly' multivariate approaches capable of parsing the multifaceted nature of both brain and behaviour simultaneously. Within this movement, canonical correlation analysis (CCA) and partial least squares (PLS) emerge as the most popular techniques. Both seek to capture shared information between brain and behaviour in the form of latent variables. We provide an overview of these methods, review the literature in psychiatric disorders, and discuss the main challenges from a predictive modelling perspective. We identified 39 studies across four diagnostic groups: attention deficit and hyperactive disorder (ADHD, k = 4, N = 569), autism spectrum disorders (ASD, k = 6, N = 1731), major depressive disorder (MDD, k = 5, N = 938), psychosis spectrum disorders (PSD, k = 13, N = 1150) and one transdiagnostic group (TD, k = 11, N = 5731). Most studies (67%) used CCA and focused on the association between either brain morphology, resting-state functional connectivity or fractional anisotropy against symptoms and/or cognition. There were three main findings. First, most diagnoses shared a link between clinical/cognitive symptoms and two brain measures, namely frontal morphology/brain activity and white matter association fibres (tracts between cortical areas in the same hemisphere). Second, typically less investigated behavioural variables in multivariate models such as physical health (e.g., BMI, drug use) and clinical history (e.g., childhood trauma) were identified as important features. Finally, most studies were at risk of bias due to low sample size/feature ratio and/or in-sample testing only. We highlight the importance of carefully mitigating these sources of bias with an exemplar application of CCA.


Subject(s)
Brain , Mental Disorders , Humans , Brain/diagnostic imaging , Brain/physiopathology , Mental Disorders/physiopathology , Autism Spectrum Disorder/physiopathology , Depressive Disorder, Major/physiopathology , Canonical Correlation Analysis , Attention Deficit Disorder with Hyperactivity/physiopathology , Least-Squares Analysis
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