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最爱明日香

铁虫 (初入文坛)

[求助] 1stOpt回归模型参数的问题 已有1人参与

用NRTL方程关联三元液液相平衡数据时，利用1stOpt和实验测的相平衡数据来回归模型的最佳参数，总是出现如下错误提示：在”DatSet“中有错误数据。但是如果只选用前五个实验点来关联就可以运行，只要加入了后面五个实验点就出现错误提示。请教诸位大神如何解决这个问题，感激不尽！
以下是1stOpt程序:
Parameters g12,g21,g13,g31,g32,g23;
DataSet;
T,xa,xb,xc,xd,xe,xf,ag,ah,ai=
303.15        0.9797        0                0.0203        0.0210        0                0.9790     0.3  0.3  0.3
303.15        0.9744        0.0052        0.0204        0.0163        0.0036        0.9801        0.3  0.3  0.3
303.15        0.9728        0.0075        0.0197        0.0114        0.0056        0.9831        0.3  0.3  0.3
303.15        0.9697        0.0085        0.0217        0.0124        0.0086        0.9790        0.3  0.3  0.3
303.15        0.9697        0.0107        0.0196        0.0134        0.0108        0.9759        0.3  0.3  0.3
303.15     0.9662        0.0129        0.0208        0.0107        0.0125        0.9768     0.3  0.3  0.3
303.15     0.9649        0.0143        0.0207        0.0126        0.0154        0.9720     0.3  0.3  0.3
303.15     0.9631        0.0163        0.0205        0.0137        0.0178        0.9686     0.3  0.3  0.3
303.15     0.9620        0.0172        0.0208        0.0142        0.0219        0.9639     0.3  0.3  0.3
303.15     0.9613        0.0184        0.0203        0.0126        0.0251        0.9623     0.3  0.3  0.3
EndDataSet;
MinFunction Sum(i=1:10)((xe-xb*exp(((xa*exp(-ag*g12/(8.314*T))+xc*exp(-ai*g32/(8.314*T)))*(g12*xa*exp(-ag*g12/(8.314*T))/(8.314*T)+g32*xc*exp(-ai*g32/(8.314*T))/(8.314*T))/(xb+xa*exp(-ag*g12/(8.314*T))+xc*exp(-ai*g32/(8.314*T)))^2+(g23*xc^2*exp(-ai*g23/(8.314*T))/(8.314*T)+xa*xc*(g23-g13)*exp(-ah*g13/(8.314*T))*exp(-ai*g23/(8.314*T))/(8.314*T))/(xa*exp(-ah*g13/(8.314*T))+xc+xb*exp(-ai*g23/(8.314*T)))^2+(xa^2*g21*exp(-ag*g21/(8.314*T))/(8.314*T)+xa*xc*(g21-g31)*exp(-ag*g21/(8.314*T))*exp(-ah*g31/(8.314*T))/(8.314*T))/(xb*exp(-ag*g21/(8.314*T))+xc*exp(-ah*g31/(8.314*T))+xa)^2)-
                         ((xd*exp(-ag*g12/(8.314*T))+(1-xd-xe)*exp(-ai*g32/(8.314*T)))*(g12*xd*exp(-ag*g12/(8.314*T))/(8.314*T)+g32*(1-xd-xe)*exp(-ai*g32/(8.314*T))/(8.314*T))/(xe+xd*exp(-ag*g12/(8.314*T))+(1-xd-xe)*exp(-ai*g32/(8.314*T)))^2+(g23*(1-xd-xe)^2*exp(-ai*g23/(8.314*T))/(8.314*T)+xd*(1-xd-xe)*(g23-g13)*exp(-ah*g13/(8.314*T))*exp(-ai*g23/(8.314*T))/(8.314*T))/(xd*exp(-ah*g13/(8.314*T))+(1-xd-xe)+xe*exp(-ai*g23/(8.314*T)))^2+(xd^2*g21*exp(-ag*g21/(8.314*T))/(8.314*T)+xd*(1-xd-xe)*(g21-g31)*exp(-ag*g21/(8.314*T))*exp(-ah*g31/(8.314*T))/(8.314*T))/(xe*exp(-ag*g21/(8.314*T))+(1-xd-xe)*exp(-ah*g31/(8.314*T))+xd)^2)))^2+
                       (xd-xa*exp(((xb*exp(-ag*g21/(8.314*T))+xc*exp(-ai*g31/(8.314*T)))*(g21*xb*exp(-ag*g21/(8.314*T))/(8.314*T)+g31*xc*exp(-ah*g31/(8.314*T))/(8.314*T))/(xa+xb*exp(-ag*g21/(8.314*T))+xc*exp(-ah*g31/(8.314*T)))^2+(g12*xb^2*exp(-ag*g12/(8.314*T))/(8.314*T)+xb*xc*(g12-g32)*exp(-ag*g12/(8.314*T))*exp(-ai*g32/(8.314*T))/(8.314*T))/(xa*exp(-ag*g12/(8.314*T))+xb+xc*exp(-ai*g32/(8.314*T)))^2+(xc^2*g13*exp(-ah*g13/(8.314*T))/(8.314*T)+xb*xc*(g13-g23)*exp(-ah*g13/(8.314*T))*exp(-ai*g23/(8.314*T))/(8.314*T))/(xa*exp(-ah*g13/(8.314*T))+xb*exp(-ai*g23/(8.314*T))+xc)^2)-
                         ((xe*exp(-ag*g21/(8.314*T))+(1-xd-xe)*exp(-ai*g31/(8.314*T)))*(g21*xe*exp(-ag*g21/(8.314*T))/(8.314*T)+g31*(1-xd-xe)*exp(-ah*g31/(8.314*T))/(8.314*T))/(xd+xe*exp(-ag*g21/(8.314*T))+(1-xd-xe)*exp(-ah*g31/(8.314*T)))^2+(g12*xe^2*exp(-ag*g12/(8.314*T))/(8.314*T)+xe*(1-xd-xe)*(g12-g32)*exp(-ag*g12/(8.314*T))*exp(-ai*g32/(8.314*T))/(8.314*T))/(xd*exp(-ag*g12/(8.314*T))+xe+(1-xd-xe)*exp(-ai*g32/(8.314*T)))^2+((1-xd-xe)^2*g13*exp(-ah*g13/(8.314*T))/(8.314*T)+xe*(1-xd-xe)*(g13-g23)*exp(-ah*g13/(8.314*T))*exp(-ai*g23/(8.314*T))/(8.314*T))/(xd*exp(-ah*g13/(8.314*T))+xe*exp(-ai*g23/(8.314*T))+(1-xd-xe))^2)))^2+
                       ((xf)-xc*(exp((xa*exp(-ah*g13/(8.314*T))+xb*exp(-ai*g23/(8.314*T)))*(g13*xa*exp(-ah*g13/(8.314*T))/(8.314*T)+g23*xb*exp(-ai*g23/(8.314*T))/(8.314*T))/(xc+xb*exp(-ai*g23/(8.314*T))+xa*exp(-ah*g13/(8.314*T)))^2+(g31*xa^2*exp(-ah*g31/(8.314*T))/(8.314*T)+xb*xa*(g31-g21)*exp(-ag*g21/(8.314*T))*exp(-ah*g31/(8.314*T))/(8.314*T))/(xb*exp(-ag*g21/(8.314*T))+xa+xc*exp(-ah*g31/(8.314*T)))^2+(xb^2*g32*exp(-ai*g32/(8.314*T))/(8.314*T)+xa*xb*(g32-g12)*exp(-ag*g12/(8.314*T))*exp(-ai*g32/(8.314*T))/(8.314*T))/(xa*exp(-ag*g12/(8.314*T))+xc*exp(-ai*g32/(8.314*T))+xb)^2)-
                         ((xd*exp(-ah*g13/(8.314*T))+xe*exp(-ai*g23/(8.314*T)))*(g13*xd*exp(-ah*g13/(8.314*T))/(8.314*T)+g23*xe*exp(-ai*g23/(8.314*T))/(8.314*T))/((1-xd-xe)+xe*exp(-ai*g23/(8.314*T))+xd*exp(-ah*g13/(8.314*T)))^2+(g31*xd^2*exp(-ah*g31/(8.314*T))/(8.314*T)+xe*xd*(g31-g21)*exp(-ag*g21/(8.314*T))*exp(-ah*g31/(8.314*T))/(8.314*T))/(xe*exp(-ag*g21/(8.314*T))+xd+(1-xd-xe)*exp(-ah*g31/(8.314*T)))^2+(xe^2*g32*exp(-ai*g32/(8.314*T))/(8.314*T)+xd*xe*(g32-g12)*exp(-ag*g12/(8.314*T))*exp(-ai*g32/(8.314*T))/(8.314*T))/(xd*exp(-ag*g12/(8.314*T))+(1-xd-xe)*exp(-ai*g32/(8.314*T))+xe)^2)))^2);
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1楼 2014-05-05 15:34:30
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dingd

铁杆木虫 (职业作家)

【答案】应助回帖

感谢参与，应助指数 +1
改为如下(6.0运行没问题，其它版本不敢保证)：
CODE:
Constant T=303.15, ag=0.3, ah=0.3, ai=0.3;
Parameters g12,g21,g13,g31,g32,g23;
DataSet;
xa,xb,xc,xd,xe,xf=
        0.9797        0        0.0203        0.0210        0        0.9790
        0.9744        0.0052        0.0204        0.0163        0.0036        0.9801
        0.9728        0.0075        0.0197        0.0114        0.0056        0.9831
        0.9697        0.0085        0.0217        0.0124        0.0086        0.9790
        0.9697        0.0107        0.0196        0.0134        0.0108        0.9759
        0.9662        0.0129        0.0208        0.0107        0.0125        0.9768
        0.9649        0.0143        0.0207        0.0126        0.0154        0.9720
        0.9631        0.0163        0.0205        0.0137        0.0178        0.9686
        0.9620        0.0172        0.0208        0.0142        0.0219        0.9639
        0.9613        0.0184        0.0203        0.0126        0.0251        0.9623
EndDataSet;
MinFunction Sum(i=1:10,xa,xb,xc,xd,xe,xf)((xe-xb*exp(((xa*exp(-ag*g12/(8.314*T))+xc*exp(-ai*g32/(8.314*T)))*(g12*xa*exp(-ag*g12/(8.314*T))/(8.314*T)+g32*xc*exp(-ai*g32/(8.314*T))/(8.314*T))/(xb+xa*exp(-ag*g12/(8.314*T))+xc*exp(-ai*g32/(8.314*T)))^2+(g23*xc^2*exp(-ai*g23/(8.314*T))/(8.314*T)+xa*xc*(g23-g13)*exp(-ah*g13/(8.314*T))*exp(-ai*g23/(8.314*T))/(8.314*T))/(xa*exp(-ah*g13/(8.314*T))+xc+xb*exp(-ai*g23/(8.314*T)))^2+(xa^2*g21*exp(-ag*g21/(8.314*T))/(8.314*T)+xa*xc*(g21-g31)*exp(-ag*g21/(8.314*T))*exp(-ah*g31/(8.314*T))/(8.314*T))/(xb*exp(-ag*g21/(8.314*T))+xc*exp(-ah*g31/(8.314*T))+xa)^2)-
                         ((xd*exp(-ag*g12/(8.314*T))+(1-xd-xe)*exp(-ai*g32/(8.314*T)))*(g12*xd*exp(-ag*g12/(8.314*T))/(8.314*T)+g32*(1-xd-xe)*exp(-ai*g32/(8.314*T))/(8.314*T))/(xe+xd*exp(-ag*g12/(8.314*T))+(1-xd-xe)*exp(-ai*g32/(8.314*T)))^2+(g23*(1-xd-xe)^2*exp(-ai*g23/(8.314*T))/(8.314*T)+xd*(1-xd-xe)*(g23-g13)*exp(-ah*g13/(8.314*T))*exp(-ai*g23/(8.314*T))/(8.314*T))/(xd*exp(-ah*g13/(8.314*T))+(1-xd-xe)+xe*exp(-ai*g23/(8.314*T)))^2+(xd^2*g21*exp(-ag*g21/(8.314*T))/(8.314*T)+xd*(1-xd-xe)*(g21-g31)*exp(-ag*g21/(8.314*T))*exp(-ah*g31/(8.314*T))/(8.314*T))/(xe*exp(-ag*g21/(8.314*T))+(1-xd-xe)*exp(-ah*g31/(8.314*T))+xd)^2)))^2+
                       (xd-xa*exp(((xb*exp(-ag*g21/(8.314*T))+xc*exp(-ai*g31/(8.314*T)))*(g21*xb*exp(-ag*g21/(8.314*T))/(8.314*T)+g31*xc*exp(-ah*g31/(8.314*T))/(8.314*T))/(xa+xb*exp(-ag*g21/(8.314*T))+xc*exp(-ah*g31/(8.314*T)))^2+(g12*xb^2*exp(-ag*g12/(8.314*T))/(8.314*T)+xb*xc*(g12-g32)*exp(-ag*g12/(8.314*T))*exp(-ai*g32/(8.314*T))/(8.314*T))/(xa*exp(-ag*g12/(8.314*T))+xb+xc*exp(-ai*g32/(8.314*T)))^2+(xc^2*g13*exp(-ah*g13/(8.314*T))/(8.314*T)+xb*xc*(g13-g23)*exp(-ah*g13/(8.314*T))*exp(-ai*g23/(8.314*T))/(8.314*T))/(xa*exp(-ah*g13/(8.314*T))+xb*exp(-ai*g23/(8.314*T))+xc)^2)-
                         ((xe*exp(-ag*g21/(8.314*T))+(1-xd-xe)*exp(-ai*g31/(8.314*T)))*(g21*xe*exp(-ag*g21/(8.314*T))/(8.314*T)+g31*(1-xd-xe)*exp(-ah*g31/(8.314*T))/(8.314*T))/(xd+xe*exp(-ag*g21/(8.314*T))+(1-xd-xe)*exp(-ah*g31/(8.314*T)))^2+(g12*xe^2*exp(-ag*g12/(8.314*T))/(8.314*T)+xe*(1-xd-xe)*(g12-g32)*exp(-ag*g12/(8.314*T))*exp(-ai*g32/(8.314*T))/(8.314*T))/(xd*exp(-ag*g12/(8.314*T))+xe+(1-xd-xe)*exp(-ai*g32/(8.314*T)))^2+((1-xd-xe)^2*g13*exp(-ah*g13/(8.314*T))/(8.314*T)+xe*(1-xd-xe)*(g13-g23)*exp(-ah*g13/(8.314*T))*exp(-ai*g23/(8.314*T))/(8.314*T))/(xd*exp(-ah*g13/(8.314*T))+xe*exp(-ai*g23/(8.314*T))+(1-xd-xe))^2)))^2+
                       ((xf)-xc*(exp((xa*exp(-ah*g13/(8.314*T))+xb*exp(-ai*g23/(8.314*T)))*(g13*xa*exp(-ah*g13/(8.314*T))/(8.314*T)+g23*xb*exp(-ai*g23/(8.314*T))/(8.314*T))/(xc+xb*exp(-ai*g23/(8.314*T))+xa*exp(-ah*g13/(8.314*T)))^2+(g31*xa^2*exp(-ah*g31/(8.314*T))/(8.314*T)+xb*xa*(g31-g21)*exp(-ag*g21/(8.314*T))*exp(-ah*g31/(8.314*T))/(8.314*T))/(xb*exp(-ag*g21/(8.314*T))+xa+xc*exp(-ah*g31/(8.314*T)))^2+(xb^2*g32*exp(-ai*g32/(8.314*T))/(8.314*T)+xa*xb*(g32-g12)*exp(-ag*g12/(8.314*T))*exp(-ai*g32/(8.314*T))/(8.314*T))/(xa*exp(-ag*g12/(8.314*T))+xc*exp(-ai*g32/(8.314*T))+xb)^2)-
                         ((xd*exp(-ah*g13/(8.314*T))+xe*exp(-ai*g23/(8.314*T)))*(g13*xd*exp(-ah*g13/(8.314*T))/(8.314*T)+g23*xe*exp(-ai*g23/(8.314*T))/(8.314*T))/((1-xd-xe)+xe*exp(-ai*g23/(8.314*T))+xd*exp(-ah*g13/(8.314*T)))^2+(g31*xd^2*exp(-ah*g31/(8.314*T))/(8.314*T)+xe*xd*(g31-g21)*exp(-ag*g21/(8.314*T))*exp(-ah*g31/(8.314*T))/(8.314*T))/(xe*exp(-ag*g21/(8.314*T))+xd+(1-xd-xe)*exp(-ah*g31/(8.314*T)))^2+(xe^2*g32*exp(-ai*g32/(8.314*T))/(8.314*T)+xd*xe*(g32-g12)*exp(-ag*g12/(8.314*T))*exp(-ai*g32/(8.314*T))/(8.314*T))/(xd*exp(-ag*g12/(8.314*T))+(1-xd-xe)*exp(-ai*g32/(8.314*T))+xe)^2)))^2);

目标函数值(最小): 0.00173687399605989
g12: 1120356.41156086
g21: 1438658.65231283
g13: 10744.5036700117
g31: 36020.8511722266
g32: 4738.45016333894
g23: -3612.93060735352
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2楼2014-05-05 16:00:12
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最爱明日香

铁虫 (初入文坛)
引用回帖:
2楼: Originally posted by dingd at 2014-05-05 16:00:12
改为如下(6.0运行没问题，其它版本不敢保证)：

Constant T=303.15, ag=0.3, ah=0.3, ai=0.3;
Parameters g12,g21,g13,g31,g32,g23;
DataSet;
xa,xb,xc,xd,xe,xf=
        0.9797        0        0.0203        0.0210        0        0.9790
...

可以运行了，谢谢楼上。只是运行的结果和你给的很不一样，请问你用的是什么算法。还有为什么每次重新运行的结果也不一样呢，再次感谢~
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3楼2014-05-06 10:16:00
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