Rapid detection and quantification of adulteration in saffron by excitation-emission matrix fluorescence combined with multi-way chemometrics.

BACKGROUND: Saffron has gained people's attention and love for its unique flavor and valuable edible value, but the problem of saffron adulteration in the market is serious. It is urgent for us to find a simple and rapid identification and quantitative estimation of adulteration in saffron. Therefore, excitation-emission matrix (EEM) fluorescence combined with multi-way chemometrics was proposed for the detection and quantification of adulteration in saffron. RESULTS: The fluorescence composition analysis of saffron and saffron adulterants (safflower, marigold and madder) were accomplished by alternating trilinear decomposition (ATLD) algorithm. ATLD and two-dimensional principal component analysis combined with k-nearest neighbor (ATLD-kNN and 2DPCA-kNN) and ATLD combined with data-driven soft independent modeling of class analogies (ATLD-DD-SIMCA) were applied to rapid detection of adulteration in saffron. 2DPCA-kNN and ATLD-DD-SIMCA methods were adopted for the classification of chemical EEM data, first with 100% correct classification rate. The content of adulteration of adulterated saffron was predicted by the N-way partial least squares regression (N-PLS) algorithm. In addition, new samples were correctly classified and the adulteration level in adulterated saffron was estimated semi-quantitatively, which verifies the reliability of these models. CONCLUSION: ATLD-DD-SIMCA and 2DPCA-kNN are recommended methods for the classification of pure saffron and adulterated saffron. The N-PLS algorithm shows potential in prediction of adulteration levels. These methods are expected to solve more complex problems in food authenticity. © 2023 Society of Chemical Industry.

Analysis of the prevalence, risk factors, and clinical characteristics of osteoporosis in patients with essential hypertension.

BACKGROUND: The present study investigated the prevalence of osteoporosis (OP) among patients with essential hypertension (EH) in the Changchun community and analysed the correlation between EH and OP. METHODS: The study included 425 subjects with EH and 425 age- and sex-matched healthy controls. Bone mineral density (BMD) and serum creatinine (CR) levels were measured, and the subjects' current EH and OP statuses were surveyed to analyse the correlation between EH and OP. RESULTS: The EH group exhibited lower BMD and a higher rate of having OP than the control group, and this difference was statistically significant (p < 0.05). A significant sex difference in the BMD T-score was observed among the subjects (male: - 1.19 ± 1.55, female: - 1.70 ± 1.34). In both the EH group and the control group, the rate of having OP in females was greater than that in males. However, the OP prevalence among subjects with EH varied significantly by age, body weight, fracture history, nocturnal urination frequency, depression and anxiety status, duration of hypertension, and antihypertensive medication use (p < 0.05). Two-way analysis of variance suggested an effect of the interaction between different EH statuses and bone mass conditions on the serum CR values (F = 3.584, p = 0.028, bias η2 = 0.008). CONCLUSIONS: The prevalence of OP and low BMD were significantly higher among subjects with EH than among healthy controls. Additionally, the findings indicate that age, weight, fracture history, nocturnal urination frequency, depression and anxiety, duration of hypertension and antihypertensive drug use may be correlated to having OP in EH subjects, requiring further studies. Moreover, serum CR levels in subjects with different bone mass profiles were strongly influenced by the presence or absence of EH, and the serum CR levels differed significantly with the interaction of these two factors.

Simultaneous determination of nine tyrosine kinase inhibitors in three complex biological matrices by using high-performance liquid chromatography-diode array detection combined with a second-order calibration method.

An intelligent chemometric second-order calibration method called alternating trilinear decomposition- assisted multivariate curve resolution combined with high-performance liquid chromatography-diode array detection was used for the simultaneous quantification of nine tyrosine kinase inhibitors in three complex biological systems. The method allows simultaneous quantification of the components in different biological matrices without the need for cumbersome pre-treatment steps, complex elution conditions, and complete peak separation. Even with the varying time shift, severe peak overlap, and various unknown interferences, the proposed method can extract pure chromatographic and spectroscopic information for each analyte, while providing accurate qualitative and quantitative results of nine common tyrosine kinase inhibitors in three different biological matrices. All the drugs were eluted in 7 min. The results showed that the nine drugs in each matrix showed good linearity (r > 0.984) in the calibration range with a root mean square error of calibration less than 0.9 µg/mL. The average spiked recoveries of the target analytes were all in the range of 83.4-110.0%, with standard deviations less than 9.0%. Finally, the classical method was used to validate the proposed method. In comparison to the traditional method, the proposed strategy is accuracy, simultaneous, and interference-free.

Chemometrics-assisted liquid chromatography with full scan mass spectrometry for the interference-free determination of glucocorticoids illegally added to face masks.

A smart chemometrics-assisted strategy that combines the full scan mode of liquid chromatography with mass spectrometry with second-order calibration method based on alternating trilinear decomposition algorithm was developed for the rapid determination of 15 glucocorticoids including the epimers betamethasone and dexamethasone illegally added into face masks. Fifteen glucocorticoids were rapidly eluted (11 min) under a simple elution program. By means of the second-order calibration method, 15 target analytes were successfully quantified in the presence of peak overlaps, unknown interferences and baseline drifts. Notably, the epimers, namely, betamethasone and dexamethasone, were simultaneously quantified by the proposed method under a simple elution program. The average spiked recoveries for all target analytes ranged from 87.3 ± 2.2 to 119.4 ± 5.8%. The validation parameters including sensitivity, selectivity, limit of detection, limit of quantitation, and precision were calculated to validate the accuracy of the proposed method, and the quantitative analysis results were further confirmed by liquid chromatography with tandem mass spectrometry. All results proved that the proposed chemometrics-assisted liquid chromatography with mass spectrometry strategy was an accurate and fast method to determine epimers and multiple glucocorticoids in complex face mask samples.

Response of growth and development of the Pacific oyster (Crassostrea gigas) to thermal discharge from a nuclear power plant.

BACKGROUND: During electricity generation of nuclear power plant, heat energy cannot be completely converted into electrical energy, and a part of it is lost in the form of thermal discharge into the environment. The thermal discharge is harmful to flora and fauna leading to environmental deterioration, biological diversity decline, and even biological extinction. RESULTS: The present study investigated the influence of thermal discharge from a nuclear power plant on the growth and development of Pacific oyster Crassostrea gigas which is widely used as bio indicator to monitor environmental changes. The growth of soft part and the gonad development of oysters were inhibited due to thermal discharge. During winter season, temperature elevation caused by thermal discharge promoted the growth of oyster shells. During summer season, the growth rate of oysters in thermal discharge area was significantly lower than that of the natural sea area. CONCLUSIONS: The results of this study provided a better understanding of assessing the impact of thermal discharge on the marine ecological environment and mariculture industry. It also provided a scientific basis for defining a safe zone for aquaculture in the vicinity of nuclear power plants.

Fast and simultaneous determination of 12 polyphenols in apple peel and pulp by using chemometrics-assisted high-performance liquid chromatography with diode array detection.

In this work, a smart chemometrics-enhanced strategy, high-performance liquid chromatography, and diode array detection coupled with second-order calibration method based on alternating trilinear decomposition algorithm was proposed to simultaneously quantify 12 polyphenols in different kinds of apple peel and pulp samples. The proposed strategy proved to be a powerful tool to solve the problems of coelution, unknown interferences, and chromatographic shifts in the process of high-performance liquid chromatography analysis, making it possible for the determination of 12 polyphenols in complex apple matrices within 10 min under simple conditions of elution. The average recoveries with standard deviations, and figures of merit including sensitivity, selectivity, limit of detection, and limit of quantitation were calculated to validate the accuracy of the proposed method. Compared to the quantitative analysis results from the classic high-performance liquid chromatography method, the statistical and graphical analysis showed that our proposed strategy obtained more reliable results. All results indicated that our proposed method used in the quantitative analysis of apple polyphenols was an accurate, fast, universal, simple, and green one, and it was expected to be developed as an attractive alternative method for simultaneous determination of multitargeted analytes in complex matrices.

An Atypical Right Atrial Myxoma With Spontaneous Rupture.

Typically, cardiac maxomas arise from the interatrial septum at the border of the fossa ovalis in the left atrium, whereas atypical right atrial myxoma, especially with spontaneous rupture, is extremely rare. Here we report the diagnostic evaluation and successful surgical resection of an atypical myxoma with spontaneous rupture arising from the posterior wall of the right atrium in a 34-year-old male.

Fast quantitative analysis of four tyrosine kinase inhibitors in different human plasma samples using three-way calibration-assisted liquid chromatography with diode array detection.

A simple method has been developed by combining high-performance liquid chromatography with diode array detection with the alternating trilinear decomposition method for simultaneous determination of four tyrosine kinase inhibitors in different human plasma samples. Chromatographic separation of the analytes was performed on a reversed-phase column with methanol (65%, v/v, A) and 0.1% aqueous solution of formic acid (35%, v/v, B). Analysis time was 5.0 min per run and analytes could be completely eluted within 2.8--3.8 min. The calibration concentration ranges of vandetanib, pazopanib, afatinib and dasatinib were designed as 0.50-6.10, 0.50-6.10, 0.70-7.00 and 0.70-7.00 µg·mL(-1), respectively. The intra- and inter-day RSDs ranged between 0.1 and 8.9%. Quantitative information could be extracted from the unsegregated interferences of different human plasma samples with the aid of the "second-order advantage" of three-way (second-order) calibration methods. All results demonstrated that the proposed method for direct quantitative analysis of four tyrosine kinase inhibitors in different complex systems possessed good characteristics of rapidity, sensitivity and efficiency, and it is expected to be an attractive choice in the fast analysis of clinical samples.

Additive anticancer effects of chrysin and low dose cisplatin in human malignant glioma cell (U87) proliferation and evaluation of the mechanistic pathway.

PURPOSE: To evaluate the anticancer effect of chrysin and its additive combination with low-dose cisplatin in human glioma (U87) cancer cells and to study its underlying mechanism. METHODS: Inverted phase and fluorescence microscopic studies were done to demonstrate the effect of chrysin and its combination with cisplatin on cellular morphology and apoptosis. Annexin V-FITC assay was used to quantify the extent of apoptosis in chrysin and chrysin+cisplatin treated cells. Flow cytometry using propidium iodide (PI) as a staining agent was used to study the effect of chrysin and its combination with cisplatin on cell cycle phase distribution. RESULTS: The results showed chrysin brought about a potent and dose-dependent antiproliferative effect in human glioma cancer cells. However, the combination of chrysin with low dose cisplatin led to a much higher growth inhibitory effects indicating an additive effect between the two compounds. The combined effect of chrysin and cisplatin also gave rise to a greater apoptosis induction as well as cell cycle arrest in comparison to the treatment by chrysin or cisplatin alone. Fluorescence microscopy as well as inverted phase contrast microscopy also revealed that the combination of chrysin plus cisplatin resulted in greater apoptosis induction as well as cell morphology alterations. Combination treatment of chrysin and cisplatin resulted in greater percentage of cells in early as well as in late apoptotic stages. The combination effect was also seen in mitochondrial membrane potential loss. CONCLUSION: Chrysin additively potentiates the antiproliferative, cell cycle arrest and apoptotic activity of cisplatin in human glioma cancer (U87) cells.

[Soil moisture estimation model based on multiple vegetation index].

Estimating soil moisture conveniently and exactly is a hot issues in water resource monitoring among agriculture and forestry. Estimating soil moisture based on vegetation index has been recognized and applied widely. 8 vegetation indexes were figured out based on the hyper-spectral data measured by portable spectrometer. The higher correlation indexes among 8 vegetation indexes and surface vegetation temperature were selected by Gray Relative Analysis method (GRA). Then, these selected indexes were analyzed using Multiple Linear Regression to establish soil moisture estimation model based on multiple vegetation indexes, and the model accuracy was evaluated. The accuracy evaluation indicated that the fitting was satisfied and the significance was 0.000 (P < 0.001). High correlation was turned out between estimated and measured soil moisture with R2 reached 0.636 1 and RMSE 2.149 9. This method introduced multiple vegetation indexes into soil water content estimating over micro scale by non-contact measuring method using portable spectrometer. The exact estimation could be an appropriate replacement for remote sensing inversion and direct measurement. The model could estimate soil moisture quickly and accurately, and provide theory and technology reference for water resource management in agriculture and forestry.

Long-term debridement effect of denervated large sacrococcygeal pressure injury: A case report.

RATIONALE: Complicated pressure injury in paraplegic patients is common and difficult to manage. Previous case studies have documented short-term management; however, little is known regarding suitable approaches to long-term clearing of extensive pressure injury in the sacrococcygeal area under denervation. PATIENT CONCERNS: A 53-year-old man was bedridden for 1.5 years owing to cervical vertebral fracture-dislocation (C5-C6), resulting in extensive sacrococcygeal pressure injury. DIAGNOSES: On admission, he presented with the injury complicated by infection (stage IV necrosis), and his vital signs were unstable. INTERVENTIONS: The infection was treated with a range of antibiotics, including clindamycin phosphate, metronidazole, cefoperazone sodium, and sulbactam sodium. Debridement of the pressure injury was performed, helping remove the necrotic tissue and stimulate tissue regeneration. OUTCOMES: The patient was discharged after 88 days of hospitalization. The extent of the pressure injury at discharge was reduced compared with that at admission. At 4-month follow-up, the injury was nearly healed, with no signs of any further complications. LESSONS: This case study suggests that wound debridement is a cost-effective and clinically efficacious approach to long-term complicated pressure injury management.

t-SMILES: a fragment-based molecular representation framework for de novo ligand design.

Effective representation of molecules is a crucial factor affecting the performance of artificial intelligence models. This study introduces a flexible, fragment-based, multiscale molecular representation framework called t-SMILES (tree-based SMILES) with three code algorithms: TSSA (t-SMILES with shared atom), TSDY (t-SMILES with dummy atom but without ID) and TSID (t-SMILES with ID and dummy atom). It describes molecules using SMILES-type strings obtained by performing a breadth-first search on a full binary tree formed from a fragmented molecular graph. Systematic evaluations using JTVAE, BRICS, MMPA, and Scaffold show the feasibility of constructing a multi-code molecular description system, where various descriptions complement each other, enhancing the overall performance. In addition, it can avoid overfitting and achieve higher novelty scores while maintaining reasonable similarity on labeled low-resource datasets, regardless of whether the model is original, data-augmented, or pre-trained then fine-tuned. Furthermore, it significantly outperforms classical SMILES, DeepSMILES, SELFIES and baseline models in goal-directed tasks. And it surpasses state-of-the-art fragment, graph and SMILES based approaches on ChEMBL, Zinc, and QM9.

An endemic frog harbors multiple expression loci with different patterns of variation in the MHC class II B gene.

The Chinese concave-eared torrent frog (Odorrana tormota) was the first non-mammalian vertebrate demonstrated to both produce and perceive ultrasonic frequencies. Due to habitat degradation caused by human activity, currently, the species is at the edge of extinction. In this study, we demonstrated that the species harbors at least four expressed major histocompatibility complex (MHC) class II B loci. Four distinct intron 2 sequences and three intron 1 sequences were isolated from genomic DNA. Additionally, eight alleles were recovered from three cDNA samples, of which five could be assigned to three individual loci while the locus identity of the remaining three alleles could not be determined. Based on the intron sequences, locus-specific primers were designed for Odto-A, Odto-B, and Odto-C. Of these loci, Odto-B was monomorphic in Huangshan population (n = 32), and Odto-C displayed low allelic polymorphism with only three similar sequences obtained from partial individuals. In contrast, Odto-A showed high allelic diversity with 20 unique alleles recovered from the population. No inter- or intra-allele recombination was detected. However, 10 positive selected amino acid residues and an excess of non-synonymous substitutions were detected in the putative antigen binding sites (ABS), these results combined with trans-species evolution suggested some form of balancing selection that maintained higher allelic polymorphism for the locus. Our findings demonstrate that despite the effects of a severely shrinking population, O. tormota exhibits high polymorphism compared to other amphibians, both in terms of the allele number and diversity across the MHC class II B loci.

A novel chromatographic peak alignment method coupled with trilinear decomposition for three dimensional chromatographic data analysis to obtain the second-order advantage.

The alignment of chromatographic peaks and deconvolution of overlapped peaks still remain challenges in the field of complex sample analysis. In this paper, we highlight a strategy that employs a new time shift alignment method derived from the well-known Rank Minimization method for aligning chromatographic peak shifts among samples and then uses trilinear decomposition methodology to interpret the overlapped chromatographic peaks in order to quantify analytes of interest. The performance of this novel strategy for chromatographic data analysis was evaluated using simulated chromatographic data as well as real chromatographic data. The results indicate that the new time shift alignment method can accurately correct time shifts in test samples even in the presence of unexpected interferences, and thus the low-rank trilinearity of the same analyte can be obtained, which will be helpful for trilinear decomposition to achieve the second-order advantage. Moreover, the results showed that this new alignment method is more automated in comparison with the Rank Minimization method and will be suitable for the alignment of the time shifts of analytes that are completely overlapped by coeluted interferences.

Anti-interference and non-destructive identification of textile fabrics using front-face excitation-emission matrix fluorescence spectroscopy combined with multi-way chemometrics.

The identification of trace textile fabrics discovered at crime scenes plays a crucial role in the case of forensic investigations. Additionally, in practical situations, fabrics may be contaminated, making identification more challenging. To address the aforementioned issue and promote the application of fabrics identification in forensic analysis, front-face excitation-emission matrix (FF-EEM) fluorescence spectra coupled with multi-way chemometric methods were proposed for the interference-free and non-destructive identification of textile fabrics. Common commercial dyes in the same color range under different materials (cotton, acrylic, and polyester) that cannot be visually distinguished were investigated, and several binary classification models for the identification of dye were established using partial least squares discriminant analysis (PLS-DA). The identification of dyed fabrics in the presence of fluorescent interference was also taken into consideration. In each kind of pattern recognition model mentioned above, the classification accuracy (ACC) of the prediction set was 100%. The alternating trilinear decomposition (ATLD) algorithm was executed to separate mathematically and remove the interference, and the classification model based on the reconstructed spectra attained an accuracy of 100%. These findings indicate that FF-EEM technology combined with multi-way chemometric methods has broad prospects for forensic trace textile fabric identification, especially in the presence of interference.

Chemometrics-assisted excitation-emission matrix fluorescence spectroscopy for rapid identification of commercial reconstituted and sweetened grape juices.

As a common fruit juice, grape juice is delicious and nutritious, making it very popular among consumers. However, some illegal manufacturers used shoddy products to lower costs and obtain high profits, which seriously threatens the health and interests of consumers. Hence, this paper proposed excitation-emission matrix (EEM) fluorescence spectroscopy combined with chemometric methods for the rapid identification and classification of commercial grape juices. Spectral characterization of different samples was achieved using the alternating trilinear decomposition (ATLD) algorithm, and chemically meaningful information was obtained and analyzed. Although both reconstituted and sweetened grape juices contain methyl anthranilate (MA) and 2'-aminoacetophenone (o-AAP), the content of MA in sweetened grape juice far exceeds that in reconstituted grape juice, and the MA in sweetened grape juice mainly comes from artificially added grape essence. Then two chemometric methods of hierarchical cluster analysis (HCA) and partial least squares discriminant analysis (PLS-DA) were used for the classification of reconstituted and sweetened grape juices. The results showed that the supervised classification model had a higher correct classification rate (CCR) than the unsupervised classification model, with PLS-DA obtaining 100% CCRs in both training and prediction sets. Therefore, the proposed strategy can be used as a powerful analytical method for the identification and classification of reconstituted and sweetened grape juices and provides a reliable scientific means for ensuring the authenticity and safety of the juice market.

Intelligent analysis of excitation-emission matrix fluorescence fingerprint to identify and quantify adulteration in camellia oil based on machine learning.

Camellia oil (CAO) is a premium edible vegetable oil with medical value and biological activity, but it is susceptible to adulteration. Therefore, the demand for intelligent analysis to decipher the category and proportion of adulterated oil in CAO was the main driver of this work. Excitation-emission matrix fluorescence (EEMF) spectra of 933 vegetable oil samples were characterized by a chemometric method to obtain chemically meaningful information. Authenticity identification models were constructed using four machine learning methods to realize the discrimination of oil species adulterated in CAO mixtures. Meanwhile, quantitative models were established aiming at the fraud of CAO proportion in blended oil. Results showed that the specially constructed CNN obtained the optimal performance when evaluating unseen real-world samples, with a classification accuracy of 95.8% and 92.2%, and mean-absolute quantitative errors between 2.6 and 6.7%. Therefore, EEMF fingerprints coupled with machine learning are expected to provide intelligent and accurate analysis for authenticity detection of CAO.

Using a 3D Navigation Template to Increase the Accuracy of Thoracic Pedicle Screws in Patients with Scoliosis.

This study compares the accuracy and safety of pedicle screw placement using a 3D navigation template with the free-hand fluoroscopy technique in scoliotic patients. Fifteen scoliotic patients were recruited and divided into a template group (eight cases) and a free-hand group (seven cases). All patients received posterior corrective surgeries, and the pedicle screw was placed using a 3D navigation template or a free-hand technique. After surgery, the positions of the pedicle screws were evaluated using CT. A total of 264 pedicle screws were implanted in 15 patients. Both the two techniques were found to achieve satisfactory safety of screw insertion in scoliotic patients (89.9% vs. 90.5%). In the thoracic region, the 3D navigation template was able to achieve a much higher accuracy of screw than the free-hand technique (75.3% vs. 60.4%). In the two groups, the accuracy rates on the convex side were slightly higher than on the concave side, while no significance was seen. In terms of rotational vertebrae, no significant differences were seen in Grades I or II vertebrae between the two groups. In conclusion, the 3D navigation template technique significantly increased the accuracy of thoracic pedicle screw placement, which held great potential for extensively clinical application.

Front-face excitation-emission matrix fluorescence spectroscopy combined with interpretable deep learning for the rapid identification of the storage year of Ningxia wolfberry.

Ningxia wolfberry stored for many years may be disguised as fresh wolfberry by unscrupulous traders and sold for huge profits. In this work, the front-face excitation-emission matrix (FF-EEM) fluorescence spectroscopy coupled with interpretable deep learning was proposed to identify the storage year of Ningxia wolfberry in a lossless, fast and accurate way. Alternating trilinear decomposition (ATLD) algorithm was used to decompose the three-way data array obtained by Ningxia wolfberry samples, extracting the chemically meaningful information. Meanwhile, a convolutional neural network (CNN) model for the identification of the storage year of Ningxia wolfberry, called EEMnet, was proposed. The model successfully classified wolfberry samples from different storage years by extracting the subtle feature differences of the spectra, and the correct classification rate of the training set, test set and prediction set was more than 98%. In addition, a series of interpretability analyses were implemented to break the "black box" of the deep learning model. These results indicated that the method based on FF-EEM fluorescence spectroscopy combined with EEMnet could quickly and accurately identify the year of Ningxia wolfberry in a green way, providing a new idea for the identification of the storage years of Chinese medicinal materials.

The Père David's deer MHC class I genes show unexpected diversity patterns, with monomorphic classical genes but polymorphic nonclassical genes and pseudogenes.

Père David's deer (Elaphurus davidianus) is a highly inbred species that arose from 11 founders but now comprises a population of about 3,000 individuals, making it interesting to investigate the adaptive variation of this species from the major histocompatibility complex (MHC) perspective. In this study, we isolated Elda-MHC class I loci using magnetic bead-based cDNA hybridization, and examined the molecular variations of these loci using single-strand conformation polymorphism (SSCP) and sequence analysis. We obtained seven MHC class I genes, which we designated F1, F12, G2, I7, AF, I8, and C1. Our analyses of stop codons, phylogenetic trees, amino acid conservation, and G+C content revealed that F1, F12, G2, and I7 were classical genes, AF was a nonclassical gene, and I8 and C1 were pseudogenes. Our subsequent molecular examinations showed that the diversity pattern in the Père David's deer was unusual. Most mammals have more polymorphic classical class I loci vs. the nonclassical and neutral genes. In contrast, the Père David's deer was found to be monomorphic at classical genes F1, F12, G2, and I7, dimorphic at the nonclassical AF gene, dimorphic at pseudogene I8, and tetramorphic at pseudogene C1. The adverse polymorphism patterns of Elda-I genes might provide evidence for selection too faster deplete MHC variation than drift in the bottlenecked populations, while the postbottleneck tetramorphism of the C1 pseudogene appears to be evidence of strong historical balancing selection.