Chemometrics is a new branch of chemistry which is widely applied to various fields of analytical chemistry. Chemometrics can use theories and methods of mathematics, statistics, computer science and other related disciplines to optimize the chemical measurement process and maximize access to acquire chemical information and other information on material systems by analyzing chemical measurement data. In recent years, traditional Chinese medicine has attracted widespread attention. In the research of traditional Chinese medicine, it has been a key problem that how to interpret the relationship between various chemical components and its efficacy, which seriously restricts the modernization of Chinese medicine. As chemometrics brings the multivariate analysis methods into the chemical research, it has been applied as an effective research tool in the composition-activity relationship research of Chinese medicine. This article reviews the applications of chemometrics methods in the composition-activity relationship research in recent years. The applications of multivariate statistical analysis methods (such as regression analysis, correlation analysis, principal component analysis, etc. ) and artificial neural network (such as back propagation artificial neural network, radical basis function neural network, support vector machine, etc. ) are summarized, including the brief fundamental principles, the research contents and the advantages and disadvantages. Finally, the existing main problems and prospects of its future researches are proposed.
Informatics ; methods ; Least-Squares Analysis ; Medicine, Chinese Traditional ; methods ; Statistics as Topic ; methods ; Structure-Activity Relationship ; Support Vector Machine

Objective To investigate the feasibility and safety of endoscopic ultrasonography (EUS) guided interstitial chemotherapy for the pancreas in canine model. Methods A therapeutic 19gauge needle was inserted into the pancreas with EUS guidance,and seeds with sustained release of 5-iluorouracil were implanted into the tissue. After 14 days of clinical observation,the animals were sacrificed and the tissue response to local chemotherapy was examined. Results All the seeds were implanted successfuUy and no migration was observed. Chemotherapy induced tissue fibrous necrosis was localized in the pancreas without significant complications. The apoptotic index of tissue within 1 cm of the seeds increased.Biochemical parameters were normal in all the dogs. Conclusion EUS-guided implantation of seeds is a safe,simple and minimally invasive technique for interstitial chemotherapy in the pancreas.

Objective To describe the anxiety of caregivers and condition management of preschool asthma children ,and analyze the relation?ship between anxiety and disease management. Methods A total of 208 caregivers of asthma children from two hospitals in Shanghai were select?ed using convenient sampling,and surveyed by self?rating anxiety scale(SAS),condition management ability scale and condition management diffi?culty scale. Results The score of SAS were negatively correlated with the condition management ability and positively correlated with the condi?tion management difficulty. Hierarchical regression analysis showed that the model explained 26.6%amount and 35.1%amount of variation respec?tively. Conclusion The anxiety of caregiver of children with asthma may affect the disease management. Future interventions should be strength?ened on the caregivers'psychological problems,so as to improve disease management and control asthma more effectively.

Objective: To investigate the effects of divided-doses mivacurium on histamine releasing and hemodynamics. Method: Forty-two patients were randomly divided into seven groups (n=6, each group). The total dose of 3?ED_(95)(0.25mg/kg)mivacurium for intubation was injected intravenously in single-dose in group I, or in divided-doses of 0.05+0.2mg/kg, 0.10+0.15mg/kg, 0.125+0.125mg/kg, 0.15+0.1mg/kg, and 0.2+0.05mg/kg in group Ⅱ, Ⅲ,Ⅳ, Ⅴ and Ⅵ respectively, and 0.6mg/kg of atracurium bolus in group Ⅶ, The plasma histamine concentration and systolic blood pressure(SP), diastolic blood pressure(DP) and heart rate(HR) were determined before and 3, 5, 10, and 15 min after injection of mivacurium or atracurium. Result: The plasma histamine concentration and changes of SP, DP, HR were decreased in group Ⅳ compared with those in other groups. Conclusion: The divided dose of 3?ED_(95) mivacurium for intubation may reduce histamine release and changes in hemodynamics.

OBJECTIVE:To prepare urapidil osmotic pump tablet(OPT) characterized by 24 h constant drug release in vitro.METHODS:OPT of urapidil was prepared using NaCl and low or high moleculan weight PEO(Mr 4?106、2?105) as core,CA and PEG-400 as the coating material.Similarity factor was used to evaluate formulation of osmotic pump tablets.The drug release mechanism was investigated as well.RESULTS:The optimal core formulation consisted of urapidil 60 mg,NaCl 190 mg,PEO(Mr 4?106) 90 mg,PEO(Mr 2?105) 90 mg.The drug was released from OPT at controlled rate 24 h.CONCLUSION:The preparation of osmotic pump tablets was simple and characterized by zero-order release.

China ; Developed Countries ; Insurance, Health ; Occupational Health

OBJECTIVE: To analyze the difference of chemical constituents in Scrophulariae Radix from different areas by UFLC-Triple TOF-MS/MS. METHODS: Through analysis of the multistage tandem mass spectra, the characteristic peaks were extracted with mass spectrometry data peak matching, peak alignment, and noise filtering. Principal component analysis (PCA) and orthogonal partial least-squares discriminant analysis (OPLS-DA) were used for data processing. The constituents were identified according to MS accurate mass and MS/MS spectrometry fragmentation information, combined with the software of database search and literature. RESULTS: The chemical constituents in Scrophulariae Radix from different areas were clearly distinguished. Thirty-six chemical constituents were indentified as differential compounds. Among them, there were 11 kinds of common differential chemical constituents, i.e., caffeic acid, aucubin, 5-hydroxymethylfurfural, harpagide, 6-O-methylcatapol, verbascoside, p-coumaric acid, ningpogenin, 6″-O-feruloylharpagide, sibirioside A, and harpagoside. CONCLUSION: This study provides experimental data to reveal the influence of ecological environment and genetic variation on metabolite biosynthesis of Scrophulariae Radix.

OBJECTIVE: To develop a method for the determination of iridoid, phenylpropanoid glycosides, and organic acids in Scrophulariae Radix from different habitats and commercial herbs by UPLC-QTRAP-MS/MS. METHODS: The analysis was carried out on a BDS HYPERSIL C18 column (4.6 mm×250 mm, 5 μm) with elution by mobile phase of acetonitrile-water at a flow rate of 1.0 mL·min-1. The column temperature was maintained at 35℃. The target compounds were analyzed by the negative ion multiple reaction monitoring (MRM) mode. RESULTS: Twelve multiple constituents showed good linearity (r>0.9994) in the range of the tested concentration. The average recoveries of the 12 components were 99.59%-101.24% with relative standard deviations of 0.93%-1.60%. CONCLUSION: The established method is accurate and precise, which provides a reliable and effective technique for the quality evaluation of Scrophulariae Radix.

OBJECTIVE: To establish a QTRAP-UPLC-MS/MS method for simultaneous determination of 10 kinds of nucleosides and nucleobases in Scrophulariae Radix processed by different methods, and investigate the influences of different processing methods on contents of nucleosides and nucleobases. METHODS: The contents of 10 kinds of nucleosides and nucleobases in Scrophulariae Radix processed with different methods were simultaneously determined by QTRAP-UPLC-MS/MS, and TOPSIS analysis was used for comprehensive evaluation of nucleosides and nucleobases. RESULTS: The contents of guanosine, uridine, adenosine and uracil were relatively high in Scrophulariae Radix. There were differences in contents of nucleosides and nucleobases of Scrophulariae Radix processed with different methods, and the samples processed by method of "sweating" had better quality. CONCLUSION: This study provides a scientific basis for investigation on the influence of processing methods on contents of nucleosides and nucleobases in Scrophulariae Radix and screening of suitable processing method for Scrophulariae Radix.

Objective To investigate the cognitive function of patients with prostate cancer after maximal androgen blockade therapy and its influenced factors,and to provide a new way for early prevention strategy.Methods Montreal cognitive assessment (MoCA),hospital anxiety depression scale (HAD),social support rating scale (SSRS) and self-designed questionnaire were used in 56 cases treated with maximum androgen blockade therapy for more than six months and 37 cases who underwent radical prostatectomy treatment to evaluate their cognitive function and collect the observation indexes between January 2013 and October 2015.Based on MoCA score,all patients were divided into cognitive dysfunction group (n =40) and normal cognitive function group (n =53).The observation indexes in two groups were compared and cognitive function with different treatment in two groups were analyzed.The changes on the influencing factors of cognitive function in patients were filtered using multivariable logistic regression analysis.Results In the cognitive dysfunction group and normal group,the proportion of MAB treatment was 80.0％ (32/40) vs.45.3％ (24/53),the age was 73.7 vs.73.7 years,the proportion of solitary was 32.5％ (13/40) vs.13.2％ (7/53),the proportion of depressive symptoms was 87.5％ (35/40) vs.62.3％ (33/53),the social support level was 32.5 vs.41.1 and the proportion of testosterone decreased was 95.0％ (38/40) vs.45.3％ (24/53).All events showed statistically significant differences (P ＜0.05).Compared MAB treatment group with radical surgical treatment group,the testosterone level was (0.27-±O.15) vs.(12.14 ± 1.86) nmol/L,visual space and executive function score was 4.18 ±0.79 vs.4.54 ±0.56,attention score was 4.73 ±0.99 vs.5.16 ±0.79,delayed memory score was 3.75 ± 1.21 vs.4.30 ± 1.05 and MoCA score was 26.13 ± 1.48 vs.27.27 ± 1.39,which all showed the statistically significant difference (P ＜ 0.05).The results of multiple regression analysis showed that age (OR =1.183,95％ CI 1.135-1.223),depressive symptoms (OR =1.092,95％ CI 1.047-1.149),social support (OR =0.897,95％ CI O.838-0.956),testosterone (OR =2.105,95％ CI 1.369-4.083) were the influenced factors of cognitive dysfunction.Conclusions The incidence of cognitive dysfunction in patients with prostate cancer after maximal androgen blockade therapy more than six months was higher than others.Age,depression,social support level and testosterone levels were related to the occurrence of cognitive dysfunction.