作者darien ( 毛茸茸)
看板Chemistry
标题Re: [学科] nmrglue
时间Mon Apr 29 00:56:09 2019
※ 引述《darien ( 毛茸茸)》之铭言：
https://nmrglue.readthedocs.io/en/latest/tutorial.html
最近因为想脱离Microsoft 学着用ubuntu 18.04
因此想把在win10常用软体都找到对应的程式在ubuntu上使用
其中NMR的部份选择了nmrglue
已安装完毕
但照着上面网址的tutorial也叫不出一张谱
我的档案是一般Bruker打出来的fid档 是很单纯的HNMR
想请问板上神人会用nmrglue嘛？可否指点几招
-rw-rw-r-- 1 yeats yeats 8384 Apr 22 00:51 acqu
-rw-rw-r-- 1 yeats yeats 8562 Apr 22 00:51 acqus
-rw-rw-r-- 1 yeats yeats 643 Apr 22 00:51 audita.txt
-rw-rw-r-- 1 yeats yeats 131072 Apr 22 00:51 fid
-rw-rw-r-- 1 yeats yeats 2234 Apr 22 00:51 format.temp
-rw-r--r-- 1 yeats yeats 50 Apr 23 03:03 g.py
drwxrwxr-x 3 yeats yeats 4096 Apr 23 03:00 pdata/
-rw-rw-r-- 1 yeats yeats 1991 Apr 22 00:51 pulseprogram
-rw-rw-r-- 1 yeats yeats 624 Apr 22 00:51 scon2
-rw-rw-r-- 1 yeats yeats 1789 Apr 22 00:51 shimvalues
-rw-rw-r-- 1 yeats yeats 4060 Apr 22 00:51 specpar
-rw-rw-r-- 1 yeats yeats 4511 Apr 22 00:51 uxnmr.info
-rw-rw-r-- 1 yeats yeats 24764 Apr 22 00:51 uxnmr.par
-rw-rw-r-- 1 yeats yeats 504 Apr 22 00:51 vtc_pid_settin
--
※ 发信站: 批踢踢实业坊(ptt.cc), 来自: 140.112.247.233
※ 文章网址: https://webptt.com/cn.aspx?n=bbs/Chemistry/M.1556211467.A.625.html
1F：推 gnezdniwde: 看到这个手痒玩了一下，我可以plot出东西来 04/27 00:50
2F：→ gnezdniwde: 你卡在哪一步？ 04/27 00:50
Code:
import nmrglue as ng
dic,data=ng.pipe.read("fid")
----result:
Traceback (most recent call last):
File "g.py", line 2, in <module>
dic,data=ng.pipe.read("fid")
File
"/usr/local/lib/python2.7/dist-packages/nmrglue-0.7-py2.7.egg/nmrglue/fileio/pipe.py",
line 525, in read
dic = fdata2dic(fdata)
File
"/usr/local/lib/python2.7/dist-packages/nmrglue-0.7-py2.7.egg/nmrglue/fileio/pipe.py",
line 1536, in fdata2dic
dic["FDF2LABEL"] = _unpack_str('8s', fdata[16:18])
File
"/usr/local/lib/python2.7/dist-packages/nmrglue-0.7-py2.7.egg/nmrglue/fileio/pipe.py",
line 1533, in _unpack_str
return struct.unpack(fmt, d)[0].decode().strip('\x00')
UnicodeDecodeError: 'ascii' codec can't decode byte 0xfd in position 4:
ordinal not in range(128)
--
※ 发信站: 批踢踢实业坊(ptt.cc), 来自: 140.112.247.233
※ 文章网址: https://webptt.com/cn.aspx?n=bbs/Chemistry/M.1556470571.A.4F7.html
3F：→ darien: 知道错在那了！谢谢你 04/29 01:35
4F：→ gnezdniwde: 那就好 看来你不可避免会跟python变熟，那写一段去抓 04/29 04:17
5F：→ gnezdniwde: bruker的proc参数也许可以方便快速出好看的图 04/29 04:20
6F：→ gnezdniwde: 有成品能分享的话就更棒了(误) 04/29 04:21