農(nóng)藥制劑數(shù)據(jù)庫的設(shè)計(jì)與研發(fā)

1、學(xué)校代碼：10270分類號(hào)：0631學(xué)號(hào)：122200825碩士學(xué)位論文農(nóng)藥制劑數(shù)據(jù)庫的設(shè)計(jì)與研發(fā)學(xué)院：生命與環(huán)境科學(xué)學(xué)院專業(yè)：高分子化學(xué)與物理研究方向：計(jì)算機(jī)化學(xué)研究生姓名：杜威指導(dǎo)教師：任天瑞教授何險(xiǎn)峰研究員完成日期：20150327萬方數(shù)據(jù)摘要上海師范大學(xué)碩士學(xué)位論文IIAbstractChemicaldatabaseisofgreatvaluetochemicalresearchershasbecomethebasicplatf

2、mofresearch.Withtherapiddevelopmentofcomputertechnologiesmoleculargraphicscomputeraidedtechnologycanbeusedinthedevelopingofnewpesticideadjuvants.Thebuildingofpesticidefmulationsdatabaseinsteadofsingledatahasgreatsignific

3、ancetowkefficiencygraduallyrealizedigital.Thispapermainlystudiedonthefollowingaspects:(1)ThoussofcommonsurfactantsinfmationwasestablishedperfectedincludingsurfactantstradenamechemicalstructureNMRIRMSaswellasphysicalchemi

4、calparametersofsurfactantsHLBvalueCMCvaluesecuritylevelnationalstardMSDSreptapplicationexamples.Theestablishedpesticidefmulationsdatabaseincludesthreeaspectsoneisthechemicalstructureofthepesticidethespectraldataphysicoch

5、emicalparametersMSDSrept.Secondpesticidefmulationsrecipeinfmationpesticidefmulationscomplexfmulationsapplicationinfmation.ThirdpesticidefmulationsfillerinfmationsuchasspecificsurfaceareasilicaTEMtSEMt.(2)Basedontheaboved

6、atabasePesticideAdjuvantCompoundInfmationManagementSystemsSurfactantsFmulationsApplicationServiceSystemwasdesigneddevelopedbasedon.technologyplatfmWebtechnologyplatfm.Throughrigoussystemtestingtheresultsshowedthatboththe

7、structureofthesystemisstablefullymeetthedemofprojectdevelopmentcanbeappliedinpractice.(3)InstructureretrievalmodulecomparedwithsomeofthecurrentmajalgithmtheGMAalgithmoptimizedbySunwanyiwasusedachievedthealgithmbyLanguage

8、C#torealizestructurematchingretrievalfunctions.(4)InpredictionmoduleDavisadditivityprincipleQSPRmodels(QSPR)wasusedtopredictionhyhilelipophilebalance(HLB)valuescriticalmicelleconcentration(CMC)values.QSPRmodelcanpredictt