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.

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 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 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.

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.

OBJECTIVETo compare the cleaning effect of automatic cleaning machine and manual cleaning on coupling type surgical instruments.

METHODSA total of 32 cleaned medical instruments were randomly sampled from medical institutions in Putuo District medical institutions disinfection supply center. Hygiena System SUREII ATP was used to monitor the ATP value, and the cleaning effect was evaluated.

RESULTSThe surface ATP values of the medical instrument of manual cleaning were higher than that of the automatic cleaning machine.

CONCLUSIONCoupling type surgical instruments has better cleaning effect of automatic cleaning machine before disinfection, the application is recommended.