Data fusion and multivariate analysis based on near infrared spectroscopy, electronic noses, and high resolution mass spectrometry: A synergetic approach to boost performance on the authenticity analysis of toxic herbs for Aconitum.

UHPLC-Q-Exactive Orbitrap MS/MS was used to systematically analyze and compare the alkaloids in Aconiti Kusnezoffii Radix, Aconiti Radix, and Aconiti Lateralis Radix Praeparata. After the samples were pretreated in the solid-phase extraction cartridges, 0.1% ammonium hydroxide(A)-acetonitrile(B) was used for gradient elution. The LC-MS method for characterization of alkaloids in the three herbal medicines was established in ESI positive ion mode to collect high resolution MS data of reference substances and samples. On the basis of the information of reference substance cracking behavior, retention time, accurate molecular mass, and related literature, a total of 155 alkaloids were identified in Aconiti Kusnezoffii Radix, Aconiti Radix, and Aconiti Lateralis Radix Prae-parata. Specifically, 130, 127, and 92 alkaloids were identified in Aconiti Kusnezoffii Radix, Aconiti Radix, and Aconiti Lateralis Radix Praeparata, respectively. Monoester alkaloids and amino-alcohol alkaloids were dominant in the three herbal medicines, and the alkaloids in Aconiti Kusnezoffii Radix and Aconiti Radix were similar. This paper can provide a reference for elucidating the pharmacological effects and clinical application differences of the three herbal medicines produced from plants of Aconitum.

The fact that mitochondria still have metabolic activity and can live for a week with appropriate nutrients after isolated from the rat liver provides us a useful means to investigate the metabolic process of mitochondria influenced by chemicals. Using the TAM air isothermal microcalorimeter, the HP-time curves of the metabolic activity of mitochondria were measured. The effects of five Aconitum L. plants, Radix Aconiti Lateralis Preparata (RALP), Radix Aconiti (RA), Radix Aconiti Kusnezoffii (RAK), Radix Aconiti Brachypodi (RAB), and Radix Aconiti Singularis (RAS) on the metabolic activity of mitochondria were investigated, respectively. The quantitative information, such as k, Q, P max, T max, T lag, and P av obtained from the HP-time curves, were accumulated for analysis. With the help of PCA method, P av was selected as the standard for comparing the different effects of five Aconitum L. plants on metabolic activity of mitochondria. The potential sequence of efficiency was RAS > RAK > RAB > RA > RALP, and the EC50 were separately 1.43, 2.31, 1.10, 1.61, and 2.56 mg mL−1. The results demonstrated that the five Aconitum L. plants had different bioeffects on the mitochondria metabolism. Meanwhile, this study indicated that microcalorimetry was a powerful tool to evaluate the drugs’ efficiency on living system, providing some useful references for the application of five Aconitum L. plants in practice.

Spectrum-effect relationships between UPLC fingerprints and bioactivities of five Aconitum L. plants

Through the paired comparison on the toxicity effect of Aconiti Lateralis Radix Praeparata of different compatibility proportion of Aconiti Lateralis Radix Praeparata and Glycyrrhizae Radix et Rhizoma, to observe the detoxication effect of Glycyrrhizae Radix et Rhizoma to Aconiti Lateralis Radix Praeparata. Paired comparison on the mouse acute toxicity of Aconiti Lateralis Radix Praeparata and Aconiti Lateralis Radix Praeparata with different compatibility proportion of Glycyrrhizae Radix et Rhizoma, to assay the LD50. Paired comparison on the rat heart toxicity of Aconiti Lateralis Radix Praeparata and Aconiti Lateralis Radix Praeparata with different compatibility proportion of Glycyrrhizae Radix et Rhizoma, to assay the TD50. We dilute medicated serum of Aconiti Lateralis Radix Praeparata, Aconiti Lateralis Radix Praeparata plus Glycyrrhizae Radix et Rhizoma (3:1), Aconiti Lateralis Radix Praeparata plus Glycyrrhizae Radix et Rhizoma (1: 1) into 5%, 10%, 20% solution with serum free DMEM, to survey the effect of different concentration of medicated serum to the pulsing rhythm of myocardial cell of original generation newborn rat, cell surviva rate and content of LDH in myocardial cells. LD50 and TD50 of Aconiti Lateralis Radix Praeparata can be increased after adding Glycyrrhizae Radix et Rhizoma Compared to the blank serum, medicated serum with Aconiti Lateralis Radix Praeparata can obviously increased the pulse rhythm of myocardial cell and the content of LDH (P < 0.05). The medicated serum with Aconiti Lateralis Radix Praeparata added different proportion of Glycyrrhizae Radix et Rhizoma can reduce the acceleration of myocardial cell's rhythm, which is induced by Aconiti Lateralis Radix Praeparata, and can reduce the content of LDH. With the increased ratio of Glycyrrhizae Radix et Rhizoma, the effect is stronger. But for the serum with different concerntration of Aconiti Lateralis Radix Praeparata or Aconiti Lateralis Radix Praeparata added Glycyrrhizae Radix et Rhizoma, there is no obvious effect to the cell survival. Glycyrrhizae Radix et Rhizoma has the detoxication effect through increasing the ultimatetotaldosage of Aconiti Lateralis Radix Praeparata. The detoxication effect of Glycyrrhizae Radix et Rhizoma to Aconiti Lateralis Radix Praeparata is through restraining the increased rhythm of myocardial cell and protecting the myocardial cell.

Monitoring of simultaneous saccharification and fermentation of ethanol by multi-source data deep fusion strategy based on near-infrared spectra and electronic nose signals

HighlightsE-nose and computer vision combined with data fusion strategies were applied to trace tea origins.Pearson correlation analysis, IG, and F-scores were applied to modify the fusion strategies.The classification performances of different fusion strategies were compared.The strategies of IG_SVM_FL and IG_SVM_DS achieved the best results.Abstract. The traceability of tea origins is of great significance. In this study, an electronic nose (E-nose) and computer vision system (CVS) were jointly applied to acquire aroma and image signals of tea samples, aiming at identifying Longjing teas from different geographic origins including Jinyun (120° 7' E, 28° 65' N), Xihu (120° 13' E, 30° 27' N), Xinchang (120° 9' E, 29° 50' N), and Qian Daohu (119° 3' E, 29° 60' N). Data fusion was used to integrate the E-nose and CVS signals for comprehensively characterizing the tea samples. Four traditional fusion strategies including k-nearest neighbors (KNN) and support vector machine (SVM) based feature-level fusion (KNN_FL and SVM_FL) and Dempster-Shafer (D-S) evidence theory based decision-level strategies (KNN_DS and SVM_DS) were applied for classification modeling. Pearson analysis, information gain (IG), and F-scores were employed to modify the traditional fusion strategies to reduce inconsistent and redundant information in the fusion process. The results indicated that the original fusion strategies had no superiority over independent E-nose and CVS decision-making. With the feature selection methods, the modified fusion strategies generally exhibited better performance than the independent decision-making and original fusion strategies. Moreover, the IG-based fusion strategies, encompassing IG_SVM_FL and IG_SVM_DS, achieved the highest classification accuracy of 100%. Keywords: Computer vision, Electronic nose, Feature selection, Fusion strategies, Tea origins.

The powder X-ray diffraction(PXRD) technique was used to investigate fourteen kinds of Ranunculaceae herbal decoction pieces(RHDP) recorded in Chinese Pharmacopoeia and to explore a novel PXRD quality control method for RHDP. The results indicated that only three RHDP-Paeoniae Radix Alba, Paeoniae Radix Rubra, and Moutan Cortex, contained calcium oxalate monodydrate(COM), whereas no COM existed in other eleven kinds of RHDP. The difference in PXRD for Paeoniae Radix Alba and Paeoniae Radix Rubra from different growing areas were investigated. The quantitative analysis method for COM was discussed by considering the water-boiling manufacturing process of herbal decoction pieces. The water-boiling experiments revealed that the PXRD peaks from COM crystals in RHDP were enhanced significantly after boiling. Paeoniae Radix Alba, Paeoniae Radix Rubra, Moutan Cortex, Aconiti Lateralis Radix Praeparata, Aconiti Radix, Aconiti Kusnezoffii Radix, and Anemone Raddeanae Rhizoma exhibited a similar series of broader peaks in the 2θ region of 15° to 35°, whose origins were discussed on the basis of chemical constituents RHDP reported by other researchers. These diffraction broader peaks most likely originated from periodic orientation of benzene ring in organic molecular crystals of aconitine-and paeonolum-based alkaloids and glycosides chemical constituents, subsequently, possibly from some other organic constituents. The PXRD technique can be used to rapidly identify Cimicifuga heracleifolia with an amorphous dispersion peak and C. dahurica with a sharp-peak feature. Climatidis Radix et Rhizoma exhibited a series of sharp PXRD peaks. The PXRD method can provide a valuable quality control method for RHDP.

This work aims to rapidly detect toxic alkaloids in traditional Chinese medicines (TCM) using laser desorption ionization mass spectrometry (LDI-MS). We systematically investigated twelve nanomaterials (NMs) as matrices and found that MoS2 and defect-rich-WO3 (D-WO3) were the best NMs for alkaloid detection. MoS2 and D-WO3 can be used directly as matrices dipped onto conventional ground steel target plates. Additionally, they can be conveniently fabricated as three-dimensional (3D) NM plates, where the MoS2 or D-WO3 NM is doped into resin and formed using a 3D printing process. We obtained good quantification of alkaloids using a chemothermal compound as an internal standard and detected related alkaloids in TCM extracts, Fuzi (Aconiti Lateralis Radix Praeparata), Caowu (Aconiti Kusnezoffii Radix), Chuanwu (Aconiti Radix), and Houpo (Magnoliae Officinalis Cortex). The work enabled the advantageous "dip and measure" method, demonstrating a simple and fast LDI-MS approach that achieves clean backgrounds for alkaloid detection. The 3D NM plates also facilitated mass spectrometry imaging of alkaloids in TCMs. This method has potential practical applications in medicine and food safety. Doped nanomaterial facilitates 3D printing target plate for rapid detection of alkaloids in laser desorption/ionization mass spectrometry.

The application of Aconitum herbs in the treatment of Bi syndrome has a long history and exact effects.By taking Aconiti Radix(Chuanwu), Aconiti Kusnezoffii Radix(Caowu) and Aconiti Lateralis Radix Preparata(Fuzi) as example, this study was aimed to mine the prescription rules of Aconitum herbs in the treatment of Bi syndrome, and provide thoughts and bases for modern clinical medication. 1 106 prescriptions were obtained in more than 20 classic books including medical, pharmacy, and synthesized books from Eastern Han dynasty to Qing dynasty. Based on the methods of frequency statistics, percentile statistics and Apriori algorithm of association rules, the characteristics of syndrome classification, dosage and compatibility of Aconitum herbs in the treatment of Bi syndrome were analyzed. The data-mining results indicated that 60.76% prescriptions contained Fuzi, which was obviously higher than Chuanwu or Caowu, and 17.63% contained two or more kinds of Aconitum herbs. 70.34% prescriptions were used mainly to treat Bi syndrome with wind-cold-wetness, others were for the syndrome with the deficiency of liver and kidney, blockage of phlegm and blood stasis, and wind-heat-wetness Bi. In the prescriptions with definite dose, 80% dosage of Fuzi was in the range from 0.29-2.14 g·d⁻¹, while the dosage of Chuanwu and Caowu was from 0.14-1.01g·d⁻¹, which was also affected by patterns, formulations and processing. The dose of Aconitum herbs was highest in the Bi syndrome with wind-cold-wetness, and its dose in the decoction and vinum was significantly higher than that in the pills and powders. The processed products were used in 93.11% prescriptions, and their dosage was higher than the raw ones. In the clinical treatment of Bi syndrome, Chuanwu and Caowu were often used with Saposhnikoviae Radix(Fangfeng), Liquiritiae Radix et Rhizoma(Gancao), Myrrha(Moyao) and Ephedrae Herba(Mahuang), while Fuzi was often used with Cinnamomi Cortex(Rougui), Achyranthis Bidentatae Radix(Niuxi), Fangfeng and Chuanxiong Rhizoma(Chuanxiong), which can both expel wind-dampness and relieve pain. All in all, Aconitum herbs are widely used in the treatment of Bi syndrome, which can relieve arthralgia and pain.

Background Stroke is one of the leading causes of death around the world. The sequelae of ischemic stroke cause drastic effects on the quality of life for patients. Sanwujiaowan (SWJW) is a mixture prepared with 5 herbal medicines (Aconiti Lateralis Radix Praeparata, Aconiti Kusnezoffii Radix, Polygoni Multiflori Radix, Aconiti Radix, and Olibanum), with a long history of application in treating the sequelae of stroke. Objectives To provide evidence and decipher the mechanism of SWJW in alleviating stroke. Materials and Methods In this article, we expanded the indicators of SWJW by an integrated strategy based on signature metabolomics, target proteins, and bioinformatics and probed into the mechanism of SWJW intervention in ischemic stroke in a rat model. Results The results indicated that SWJW protected rats from nerve damage during the acute phase of ischemic stroke by regulating tau phosphorylation via the PI3K/Akt pathway. Conclusions This study, for the first time, proved that the reduction of phosphorylated tau was harmful for the neural function in the acute phase of ischemic stroke. Meanwhile, the pathological changes of phosphorylated tau proteins were detected in stroke and recalled by SWJW. This finding may provide a new reference for formulating treatment strategies for the acute phase of ischemic stroke.

Rapid analysis of methanol content in methanol–gasoline is of great significance to monitor the methanol–gasoline quality. In this work, two different data-fusion strategies based on Raman and near-infrared (NIR) spectroscopies coupled with partial least square (PLS) were constructed and applied for a rapid and accurate analysis of the methanol content in methanol–gasoline. The Raman and NIR spectra of 49 methanol–gasoline samples were recorded, and the characteristic peaks of the methanol–gasoline samples in Raman and NIR spectroscopies were identified. For spectral data fusion, two different data-fusion strategies based on Raman and NIR spectroscopies coupled with PLS were proposed; normalization was used for low-level data fusion, and variable importance in projection (VIP) was used for mid-level data fusion. The different spectra pretreatment methods, latent variables, and variable importance thresholds of VIP were explored and optimized by 5-fold cross-validation (CV) to optimize the PLS calibration model for methanol content analysis. To further prove the predictive performance and stability of the PLS calibration model based on two data-fusion strategies, four PLS calibration models based on Raman, NIR, and two data-fusion strategies were applied to the quantitative analysis of methanol content in methanol–gasoline. The results show that the predictive performance of PLS calibration models based on the two data-fusion strategies is improved, and the PLS calibration model based on mid-level data fusion strategy gave an excellent predictive performance in methanol content analysis, with coefficients of determination of cross-validation (Rcᵥ²) and validation set (Rᵥ²) of 0.9988 and 0.9905, respectively, and root mean square error of cross-validation (RMSECV) and validation set (RMSEV) of 0.0068 and 0.0288%, respectively. Therefore, data fusion based on Raman and NIR spectroscopies coupled with PLS can give a rapid and accurate quantitative analysis of the methanol content in methanol–gasoline.

Data fusion based on near-infrared spectroscopy and hyperspectral imaging technology for rapid adulteration detection of Ganoderma lucidum spore powder

Efficacy of Renshen (Radix Ginseng) plus Fuzi (Radix Aconiti Lateralis Preparata) on myocardial infarction by enhancing autophagy in rat.

A data fusion method based on near infrared (NIR) spectra and ultraviolet (UV) spectra for simultaneous determination of six ginsenosides and four saccharides in Chinese herbal injection (CHI) was developed. Two data fusion strategies (low-level data fusion and mid-level data fusion) combined with partial least squares (PLS) regression and uninformative variable elimination by PLS (UVEPLS) regression were implemented, respectively. Compared with the models established by independent NIR or UV spectra, there was a significant improvement provided by two data fusion strategies, which benefited from the synergistic effect of complementary information obtained from near infrared spectroscopy (NIRS) and ultraviolet spectroscopy (UVS). The results in this work showed data fusion of NIR and UV spectra combined with a regression algorithm could be a promising strategy to determine the ginsenosides and saccharides in CHI rapidly and simultaneously.

Quantitative analysis of moisture content and particle size in a fluidized bed granulation process using near infrared spectroscopy and acoustic emission combined with data fusion strategies