【求助】关于金纳米产物的寻峰问题？

yueping2006

2008/12/02

私聊

X射线衍射仪（XRD）

有关金单质纳米产物的PDF卡片有两种，分别为04-0784和65-2870，而且两者各峰数据相差很小，请问如何确定产物对应的PDF卡号？

PDF#04-0784: QM=Doubtful(?); d=Other/Unknown; I=(Unknown)
Gold, syn
Au
Radiation=CuKa1 Lambda=1.5406 Filter=
Calibration= d-Cutoff= I/Ic(RIR)=
Ref= Level-1 PDF

Cubic, Fm-3m(225) Z=4 mp=
Cell=4.079x4.079x4.079<90x90x90> Pearson=
Density(c)=19.30 Density(m)= Mwt= Vol=
Ref= Ibid.

Strong Line: 2.36/X 2.04/5 1.23/4 1.44/3 0.83/2 0.94/2 0.91/2 1.18/1
d(A) I(f) I(v) h k l n^2 2-Theta Theta 1/(2d) 2pi/d
2.3550 100.0 100.0 1 1 1 3 38.184 19.092 0.2123 2.6680
2.0390 52.0 60.0 2 0 0 4 44.392 22.196 0.2452 3.0815
1.4420 32.0 52.0 2 2 0 8 64.576 32.288 0.3467 4.3573
1.2300 36.0 69.0 3 1 1 11 77.547 38.774 0.4065 5.1083
1.1774 12.0 24.0 2 2 2 12 81.721 40.861 0.4247 5.3365
1.0196 6.0 14.0 4 0 0 16 98.133 49.067 0.4904 6.1624
0.9358 23.0 58.0 3 3 1 19 110.798 55.399 0.5343 6.7142
0.9120 22.0 57.0 4 2 0 20 115.259 57.630 0.5482 6.8895
0.8325 23.0 65.0 4 2 2 24 135.416 67.708 0.6006 7.5474
PDF#65-2870: QM=Doubtful(?); d=Other/Unknown; I=(Unknown)
Gold
Au
Radiation=CuKa1 Lambda=1.5406 Filter=
Calibration= d-Cutoff= I/Ic(RIR)=26.47
Ref= Level-1 PDF

Cubic, Fm-3m(225) Z=4 mp=
Cell=4.079x4.079x4.079<90x90x90> Pearson=
Density(c)=19.283 Density(m)= Mwt= Vol=
Ref= Ibid.

Strong Line: 2.35/X 2.04/5 1.23/3 1.44/3 0.94/1 0.91/1 0.83/1 1.18/1
d(A) I(f) I(v) h k l n^2 2-Theta Theta 1/(2d) 2pi/d
2.3548 100.0 100.0 1 1 1 3 38.187 19.094 0.2123 2.6683
2.0393 48.0 55.5 2 0 0 4 44.385 22.192 0.2452 3.0811
1.4420 27.4 44.7 2 2 0 8 64.576 32.288 0.3467 4.3573
1.2297 28.5 54.7 3 1 1 11 77.567 38.783 0.4066 5.1094
1.1774 8.2 16.4 2 2 2 12 81.722 40.861 0.4247 5.3365
1.0196 3.6 8.3 4 0 0 16 98.127 49.063 0.4904 6.1621
0.9357 11.9 29.9 3 3 1 19 110.816 55.408 0.5344 6.7150
0.9120 11.4 29.4 4 2 0 20 115.259 57.629 0.5482 6.8894
0.8325 10.3 29.1 4 2 2 24 135.402 67.701 0.6006 7.5470

分
该帖子已被版主-feixiong5134加1积分，加2经验;加分理由:鼓励发帖

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feixiong5134

第1楼2008/12/08

这种情况很多的
一种样品很多中XRD普图
这个时候你可以查找远文献
看看那个制备过程或者其他的表征与你的相似
那么可能性就大点

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maxwell

第2楼2008/12/12

从编号看，前者为实验谱，后者为计算谱

我现在的观点是倾向于使用计算谱。

ps：你的数据库是哪年的啊？我的2004版没65-2870
yueping2006 发表: 有关金单质纳米产物的PDF卡片有两种，分别为04-0784和65-2870，而且两者各峰数据相差很小，请问如何确定产物对应的PDF卡号？

PDF#04-0784: QM=Doubtful(?); d=Other/Unknown; I=(Unknown)
Gold, syn
Au
Radiation=CuKa1 Lambda=1.5406 Filter=
Calibration= d-Cutoff= I/Ic(RIR)=
Ref= Level-1 PDF

Cubic, Fm-3m(225) Z=4 mp=
Cell=4.079x4.079x4.079<90x90x90> Pearson=
Density(c)=19.30 Density(m)= Mwt= Vol=
Ref= Ibid.

Strong Line: 2.36/X 2.04/5 1.23/4 1.44/3 0.83/2 0.94/2 0.91/2 1.18/1
d(A) I(f) I(v) h k l n^2 2-Theta Theta 1/(2d) 2pi/d
2.3550 100.0 100.0 1 1 1 3 38.184 19.092 0.2123 2.6680
2.0390 52.0 60.0 2 0 0 4 44.392 22.196 0.2452 3.0815
1.4420 32.0 52.0 2 2 0 8 64.576 32.288 0.3467 4.3573
1.2300 36.0 69.0 3 1 1 11 77.547 38.774 0.4065 5.1083
1.1774 12.0 24.0 2 2 2 12 81.721 40.861 0.4247 5.3365
1.0196 6.0 14.0 4 0 0 16 98.133 49.067 0.4904 6.1624
0.9358 23.0 58.0 3 3 1 19 110.798 55.399 0.5343 6.7142
0.9120 22.0 57.0 4 2 0 20 115.259 57.630 0.5482 6.8895
0.8325 23.0 65.0 4 2 2 24 135.416 67.708 0.6006 7.5474
PDF#65-2870: QM=Doubtful(?); d=Other/Unknown; I=(Unknown)
Gold
Au
Radiation=CuKa1 Lambda=1.5406 Filter=
Calibration= d-Cutoff= I/Ic(RIR)=26.47
Ref= Level-1 PDF

Cubic, Fm-3m(225) Z=4 mp=
Cell=4.079x4.079x4.079<90x90x90> Pearson=
Density(c)=19.283 Density(m)= Mwt= Vol=
Ref= Ibid.

Strong Line: 2.35/X 2.04/5 1.23/3 1.44/3 0.94/1 0.91/1 0.83/1 1.18/1
d(A) I(f) I(v) h k l n^2 2-Theta Theta 1/(2d) 2pi/d
2.3548 100.0 100.0 1 1 1 3 38.187 19.094 0.2123 2.6683
2.0393 48.0 55.5 2 0 0 4 44.385 22.192 0.2452 3.0811
1.4420 27.4 44.7 2 2 0 8 64.576 32.288 0.3467 4.3573
1.2297 28.5 54.7 3 1 1 11 77.567 38.783 0.4066 5.1094
1.1774 8.2 16.4 2 2 2 12 81.722 40.861 0.4247 5.3365
1.0196 3.6 8.3 4 0 0 16 98.127 49.063 0.4904 6.1621
0.9357 11.9 29.9 3 3 1 19 110.816 55.408 0.5344 6.7150
0.9120 11.4 29.4 4 2 0 20 115.259 57.629 0.5482 6.8894
0.8325 10.3 29.1 4 2 2 24 135.402 67.701 0.6006 7.5470