Botanical primary metabolites extensively exist in herbal medicine injections (HMIs), but often were ignored to control. With the limitation of bias towards hydrophilic substances, the primary metabolites with strong polarity, such as saccharides, amino acids and organic acids, are usually difficult to detect by the routinely applied reversed-phase chromatographic fingerprint technology. In this study, a proton nuclear magnetic resonance (1H NMR) profiling method was developed for efficient identification and quantification of small polar molecules, mostly primary metabolites in HMIs. A commonly used medicine, Danhong injection (DHI), was employed as a model. With the developed method, 23 primary metabolites together with 7 polyphenolic acids were simultaneously identified, of which 13 metabolites with fully separated proton signals were quantified and employed for further multivariate quality control assay. The quantitative 1H NMR method was validated with good linearity, precision, repeatability, stability and accuracy. Based on independence principal component analysis (IPCA), the contents of 13 metabolites were characterized and dimensionally reduced into the first two independence principal components (IPCs). IPC1 and IPC2 were then used to calculate the upper control limits (with 99% confidence ellipsoids) of χ2 and Hotelling T2 control charts. Through the constructed upper control limits, the proposed method was successfully applied to 36 batches of DHI to examine the out-of control sample with the perturbed levels of succinate, malonate, glucose, fructose, salvianic acid and protocatechuic aldehyde. The integrated strategy has provided a reliable approach to identify and quantify multiple polar metabolites of DHI in one fingerprinting spectrum, and it has also assisted in the establishment of IPCA models for the multivariate statistical evaluation of HMIs.

The objective of the present study was to develop the selection criteria of proton signals for the determination of scutellarin using quantitative nuclear magnetic resonance (qNMR), which is the main bioactive compound in breviscapine preparations for the treatment of cerebrovascular disease. The methyl singlet signal of 3-(trimethylsilyl)propionic-2,2,3,3-d acid sodium salt was selected as the internal standard for quantification. The molar concentration of scutellarin was determined by employing different proton signals. To obtain optimum proton signals for the quantification, different combinations of proton signals were investigated according to two selection criteria: the recovery rate of qNMR method and quantitative results compared with those obtained with ultra-performance liquid chromatography. As a result, the chemical shift of H-2' and H-6' at δ 7.88 was demonstrated as the most suitable signal with excellent linearity range, precision, and recovery for determining scutellarin in breviscapine preparations from different manufacturers, batch numbers, and dosage forms. Hierarchical cluster analysis was employed to evaluate the determination results. The results demonstrated that the selection criteria of proton signals established in this work were reliable for the qNMR study of scutellarin in breviscapine preparations.

Air pollution is a primary health threat issue worldwide because it is closely concerned with respiratory diseases. A random survey reported that around 7 million people died because of ambient and household air pollution. Especially, the people suffering from asthma and chronic obstructive pulmonary disease (COPD) are highly affected by air pollutants. The air pollution components induce asthma onset and COPD acute exacerbation, which leads to maximized mortality and morbidity rate. Therefore, the influence of air pollution on COPD should be examined continuously to minimize the mortality rate. Several methods are presented in this field to investigate the relationship between health and pollutants. However, the existing approaches are only predicting the short-term data and have difficulties such as computation time, redundant data in large data analysis, and data continuity. Then, this research introduced the meta-heuristic optimized grey correlation analysis (MH-GCA) to solve the research difficulties. The correlation analysis has several models that identify the relationship between the pollution factors with COPD disease. The method analysis of the particulate matter (〖PM〗_10) in air pollution is more relevant to COPD and lung cancer disease. The grey analysis uses the uncertainty concept to identify the particle influence on air pollution. In the analysis, the cuttlefish optimization algorithm was applied to select more relevant features from the pollutant list that reduces the computation time and correlation analysis rate. The introduced system was evaluated using the air quality dataset and COPD dataset developed with the help of the MATLAB tool. The system increases the influence recognition accuracy (2.48%) and MCC (3.11%) and decreases the error rate (55.89%) for different pollutants.