【原创】如何应用topspin 把nmr 文件转化为sparky 文件

xiaomage11

2009/07/21

私聊

核磁共振技术（NMR）

如何应用topspin 把nmr 文件转化为sparky 文件
How nmr file transform to sparky file by topspin software

1 打开要转化的2D NMR 文件，找到原始文件下，2rr 文件，G:\Bruker\TOPSPIN\data\Ma guolin\nmr\Ab16_TOCSY_090708\11\pdata\1
2 打开sparky 文件中（安装目录）bin ，执行bruker2ucsf.exe 文件. 路径：D:\sparky\bin
3 程序---运行---cmd---打开dos 模式，打开G：
按如下命令操作：

C:\Documents and Settings\Ma Guolin>G:

G:\>cd Bruker\TOPSPIN\data\Ma guolin\nmr\Ab16_TOCSY_090708\11\pdata\1

G:\Bruker\TOPSPIN\data\Ma guolin\nmr\Ab16_TOCSY_090708\11\pdata\1>pdw
'pdw' 不是内部或外部命令，也不是可运行的程序
或批处理文件。

G:\Bruker\TOPSPIN\data\Ma guolin\nmr\Ab16_TOCSY_090708\11\pdata\1>cd
G:\Bruker\TOPSPIN\data\Ma guolin\nmr\Ab16_TOCSY_090708\11\pdata\1

G:\Bruker\TOPSPIN\data\Ma guolin\nmr\Ab16_TOCSY_090708\11\pdata\1>dir
驱动器 G 中的卷是 NMR-TopSpin
卷的序列号是 D837-A16A

G:\Bruker\TOPSPIN\data\Ma guolin\nmr\Ab16_TOCSY_090708\11\pdata\1 的目录

2007-07-21 09:09 .
2007-07-21 09:09 ..
2007-07-11 10:19 16,777,216 2rr
2007-07-17 18:54 353 assocs
2007-07-11 10:19 876 auditp.txt
2007-07-11 10:00 1,121 clevels
2009-07-08 11:43 1,024 luta
2009-07-08 11:43 16,211 meta
2009-07-08 11:43 375 outd
2007-07-11 09:59 1,686 proc
2007-07-11 09:59 1,682 proc2
2007-07-11 10:19 1,695 proc2s
2007-07-11 10:19 1,714 procs
2007-07-17 18:48 78 title
12 个文件 16,804,031 字节
2 个目录 5,842,395,136 可用字节

G:\Bruker\TOPSPIN\data\Ma guolin\nmr\Ab16_TOCSY_090708\11\pdata\1>bruk2ucsf
'bruk2ucsf' 不是内部或外部命令，也不是可运行的程序
或批处理文件。

G:\Bruker\TOPSPIN\data\Ma guolin\nmr\Ab16_TOCSY_090708\11\pdata\1>path D:\sparky
\bin

G:\Bruker\TOPSPIN\data\Ma guolin\nmr\Ab16_TOCSY_090708\11\pdata\1>bruk2ucsf
Syntax: bruk2ucsf

Here are examples used for converting 2D or 3D data:

% bruk2ucsf 1/pdata/1/2rr noesy150.ucsf
% bruk2ucsf 1/pdata/1/3rrr hnca.ucsf

Only the real component of the processed data is used by Sparky.
The dimension of the data is ascertained by the number in the Bruker
file name. So that name should not be changed. Also parameters for
each spectrum axis are extracted from the proc, proc2s, proc3s files
in the same directory, and from the acqus, acqu2s, acqu3s files in
in the directory above. The path to the Bruker data file should not
be a symbolic link since paths to the acqus and procs parameter files
like symbolic-link/../procs will not be correct. For more information
see the Sparky documentation manual/files.html.

G:\Bruker\TOPSPIN\data\Ma guolin\nmr\Ab16_TOCSY_090708\11\pdata\1>bruk2ucsf 2rr
test.ucsf

G:\Bruker\TOPSPIN\data\Ma guolin\nmr\Ab16_TOCSY_090708\11\pdata\1>

OK, sparky 文件 test.ucsf 在原目录下生成。用sparky 软件打开test.ucsf 即可。