Near-infrared spectroscopy for rapid and simultaneous determination of five main active components in rhubarb of different geographical origins and processing.

Rhubarb (Rhei Radix et Rhizoma) is a classic herbal laxative medicine in Europe and a very famous natural medicine in Asia, especially in China. In this study, near-infrared spectroscopy (NIRS) was first used for rapid and simultaneous analysis of five main active components (chrysophanol, aloe-emodin, rhein, emodin and physcion) in rhubarb of 6 geographical origins, processing and spurious samples. A total of 124 samples (73 raw, 40 processed and 11 spurious samples) were collected. With the reference values determined by HPLC, two calibration strategies, partial least squares (PLS) as a linear regression method and artificial neural networks (ANN) as a non-linear regression method, were studied. For the PLS strategy, 11 spectral pre-processing methods, 5 spectral regions and different latent variables (LVs) were systematically compared, while 3 spectral pre-processing methods and 5 ANN algorithms were studied for the ANN strategy. The results indicated that PLS was more suitable for the analysis of chrysophanol, aloe-emodin, emodin and physcion, whereas ANN was better for rhein. For the optimal NIR models of chrysophanol, aloe-emodin, rhein, emodin and physcion, the correlation coefficients of the calibration set (Rcal) were 0.9916, 0.9762, 0.9839, 0.9794 and 0.9800, respectively; the correlation coefficients of the prediction set (Rpre) were 0.9888, 0.9359, 0.9410, 0.9805 and 0.9785, respectively; the root mean square error of validation (RMSEP) were 0.0402, 0.0197, 0.0593, 0.0133 and 0.0192, respectively. Subsequently, the optimal NIR models were used to study the effects of geographical regions and processing, and identify the spurious rhubarb. Collectively, NIRS may be a well-acceptable method for quality evaluation of rhubarb and other traditional Chinese medicine (TCM).

Rapid and simultaneous analysis of five alkaloids in four parts of Coptidis Rhizoma by near-infrared spectroscopy.

Near-Infrared Spectroscopy (NIRS) was first used to develop a method for rapid and simultaneous determination of 5 active alkaloids (berberine, coptisine, palmatine, epiberberine and jatrorrhizine) in 4 parts (rhizome, fibrous root, stem and leaf) of Coptidis Rhizoma. A total of 100 samples from 4 main places of origin were collected and studied. With HPLC analysis values as calibration reference, the quantitative analysis of 5 marker components was performed by two different modeling methods, partial least-squares (PLS) regression as linear regression and artificial neural networks (ANN) as non-linear regression. The results indicated that the 2 types of models established were robust, accurate and repeatable for five active alkaloids, and the ANN models was more suitable for the determination of berberine, coptisine and palmatine while the PLS model was more suitable for the analysis of epiberberine and jatrorrhizine. The performance of the optimal models was achieved as follows: the correlation coefficient (R) for berberine, coptisine, palmatine, epiberberine and jatrorrhizine was 0.9958, 0.9956, 0.9959, 0.9963 and 0.9923, respectively; the root mean square error of validation (RMSEP) was 0.5093, 0.0578, 0.0443, 0.0563 and 0.0090, respectively. Furthermore, for the comprehensive exploitation and utilization of plant resource of Coptidis Rhizoma, the established NIR models were used to analysis the content of 5 active alkaloids in 4 parts of Coptidis Rhizoma and 4 main origin of places. This work demonstrated that NIRS may be a promising method as routine screening for off-line fast analysis or on-line quality assessment of traditional Chinese medicine (TCM).

Noninvasive and fast measurement of blood glucose in vivo by near infrared (NIR) spectroscopy.

This research was to develop a method for noninvasive and fast blood glucose assay in vivo. Near-infrared (NIR) spectroscopy, a more promising technique compared to other methods, was investigated in rats with diabetes and normal rats. Calibration models are generated by two different multivariate strategies: partial least squares (PLS) as linear regression method and artificial neural networks (ANN) as non-linear regression method. The PLS model was optimized individually by considering spectral range, spectral pretreatment methods and number of model factors, while the ANN model was studied individually by selecting spectral pretreatment methods, parameters of network topology, number of hidden neurons, and times of epoch. The results of the validation showed the two models were robust, accurate and repeatable. Compared to the ANN model, the performance of the PLS model was much better, with lower root mean square error of validation (RMSEP) of 0.419 and higher correlation coefficients (R) of 96.22%.

Profiling the dynamics of abscisic acid and ABA-glucose ester after using the glucosyltransferase UGT71C5 to mediate abscisic acid homeostasis in Arabidopsis thaliana by HPLC-ESI-MS/MS / 药物分析学报

The HPLC-MS/MS method was developed to profile the dynamics of abscisic acid (ABA) and ABA-glucose ester (ABA-GE) after cloning glycosyltransferase enzyme family gene AtUGT71C5 into Arabidopsis thaliana. By constructing over-expression lines (OE) and down-expression lines (DN), we acquired mutant strains to analyze the function of AtUGT71C5. The multiple-reaction monitoring (MRM) was used for quantitative determination in negative mode. The transition was m/z 263.1-153.0 for ABA ([M-H]t), m/z 425.1-263.0 for ABA-GE ([M-H]t), and m/z 321.0-152.0 for chloramphe-nicol. The linear range was 0.8684-217.1 ng/mL for ABA and 0.3920-196.0 ng/mL for ABA-GE. The accuracy was 88.0-109.0% for ABA and 86.6-113.0% for ABA-GE; the inter-day and intra-day precisions were less than 5.4%for ABA and 8.9%for ABA-GE, respectively. This method is simple and sensitive enough for determination of ABA and ABA-GE in A. thaliana leaves. All the evidence confirmed the speculation that AtUGT71C5 can mediate abscisic acid homeostasis.

Effect of acidity of drugs on the prediction of human oral absorption by biopartitioning micellar chromatography / 药物分析学报

Biopartitioning micellar chromatography (BMC) is a potentially high throughput and low cost alternative for in vitro prediction of drug absorption, which can mimic the drug partitioning process in biological systems. In this paper, a data set of 56 compounds representing acidic, basic, neutral and amphoteric drugs from various structure classes with human oral absorption (HOA) data available were employed to show the effect of acidity of drugs in oral absorption prediction. HOA was reciprocally correlated to the negative value of the capacity factor (kBMC) determined by BMC at pH 7.4 and 6.5. The relationships between kBMC and the corresponding HOA values of all compounds were rather poor, but the correlations were improved when the acidity of drugs was taken into consideration. Moreover, the proposed models allowed obtaining of good predictive values for both highly and poorly absorbed compounds. It is demonstrated that the constructed models derived from compounds with the same kind of charge property are of more practically meaningful and rigorous.

Determination of taxol in taxol injection using near infrared transmission spectroscopy / 生物医学工程学杂志

The objective of this study was to develop a method for the determination of taxol injection using near infrared transmission spectroscopy, turning out redetermination for injection from hospital pharmacy before using. Near infrared spectra (NIR) in the range of 12 000 approximation 4 000cm(-1) were recorded for the taxol injection manufactured during recent 24 months with different time. Calibration models were established using the partial least squares (PLS). Comparing different spectra pretreatments methods, dimension and spectra range, The study showed that spectra information cab be extracted thoroughly by delete a line method with dimension 6, spectra range 9002.5 approximately 4597.7cm(-1) ,standard error of the calibration sets(SEC) 0.035 and standard error of the prediction sets(SEP) 0. 059. Percent of prediction sets sample is less than +/- 2%. Results indicate that near infrared transmission spectroscopy method can be used to rapidly analyze the frequent and important drugs from hospital pharmacy.

Chemical constituents in seeds of Zizyphus jujuba var. spinosa / 中草药

Objective To study the chemical constituents in the seeds of Zizyphus jujuba var.spinosa.Methods The compounds were isolated by silica gel column chromatography and their structures were established by spectroscopic methods.Results A new keto-dammarane type saponin,jujuboside H(Ⅰ),along with three known compounds protojujuboside A(Ⅱ),spinosin(Ⅲ),and betulic acid(Ⅳ)were isolated.Conclusion Compound Ⅰ is a new compound named jujuboside H.

Fingerprints of Leonurus heterophyllus Injection with capillary electrophoresis / 中草药

Objective To establish the fingerprints method of capillary electrophoresis for Leonurus heterophyllus Injection.Methods Method of capillary zone electrophoresis was developed to establish the fingerprints of Leonurus heterophyllus Injection with the peak of stachydrine as reference.Results Fingerprints of Leonurus heterophyllus Injection obtained contained 12 major common peaks.Conclusion The method has good reproducibility and resolution which can be used for the quality control of Leonurus heterophyllus Injection.