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CDpro的使用一、数据处理的前期工作1、将CDpro软件解压缩，然后将整个软件拷贝到C盘根目录下。注意，一定要拷贝到根目录，否则不能用。所谓的根目录就是指C:\2、将实验数据转变成molarellipticity（[θ]）格式。即：[θ]=θ/10LCN,L为池长,C为浓度,N为残基数，θ即为CD谱值。[θ]=deg·cm2·dmol-1，所以L的单位是cm，C的单位是mol/L。一、数据处理的前期工作3、将处理后的数据以下面的形式写入记事本：250254.336716249228.467072248205.944916247191.02887246186.348236...190-1469.836426注意：实验数据可以在excel中进行计算，并且直接复制到记事本中。然后，记事本中点击：文件-另存为，在保存类型下拉条中选择“所有文件”，文件名改为*.inp（*即为你给这个文件取的名字比如“1”），并存到C:\CDpro文件夹中。注意：文件名一定要选择.inp格式，否则CDpro软件无法识别。二、实验数据的处理1、打开CRDATA.EXE。下面的是个例子，可以仿照进行。红色的字为需要你写入的。文件名均以*代替。DoyouwanttocreateanewINPUTfile?IfYouWanttoCREATEaNEWINPUTfile,TYPE0IfyouwanttoAPPENDtheexistingINPUTfileTYPE1Typing0results0AnyexistingINPUTwillbeoverwritten________________________________________________________________________________EnterTITLEforyourdata-40charactersEntertitle*TITLE:ANewDataFile________________________________________________________________________________ThenumberoflinestobeskippedinCDfileEnterthenumberofCDvaluespernmIFtheDATAis..240nm,241nm,242nmetc.enter1IFtheDATAis..240nm,240.5nm,241nmetc.enter2IFtheDATAis..240nm,240.2nm,240.4nmetc.enter5Fordatacollectedatresolutionshigherthan1nmthedataneedstobeconverted.IntheexamplefileCRDATA.INPdataareat1nmresolution.1NumberoflinespernminCDdatafile1________________________________________________________________________________INPUTINITIALwavelength:250________________________________________________________________________________INPUTFINALwavelength:190WavelengthRange:250.0186.0nm________________________________________________________________________________IstheCDdatainMolarEllipticityUnits?IFITISTYPE1;IFNOTTYPE0IfYOUTYPE1DATAWILLBECONVERTEDTODELTA(e)IfthedataisinMolarEllipticityunitsitneedstobeconvertedtoDeUnits.1________________________________________________________________________________CDDATAISINMOLARELLIPTICITYUNITS.ITWILLBECONVERTEDTODELTA(e)UNITS.________________________________________________________________________________ASCII-filename(CDdata)-MAXof12lettersEnterFileName(e.g.,CRDATA.INP)CRDATA.INPThisresultsinthecreationofInputfileINPUT.二、实验数据的处理2、双击SELCON.EXE,CONTINLL.EXE,CDSSTR.EXE执行运算3.数据结果可在PROSS.OUT中读取,具体每一运算结果可在相对的“.OUT”文件中读取