Hi there,
Just wondering how well formatConverter deals with
nmrview -> nmrDraw peaklist conversion.
I tried to convert from an NMRView assigned peaklist
to nmrDraw format and failed so far.
The problems include:
1. Error messages during converting
...
Error converting 'None' to float: set to 0.0
...
as many as peak numbers. Thus no assignment is
converted.
2. wrong converted chemical shifts
I got negative ppm values for a HSQC spectrum.
Absolute values seems also not matching with the
original ones.
For an xpk file like
label dataset sw sf
HN N
dl_nhsqc.nv
{2834.65 } {1702.93 }
{600.1299 } { 60.8106 }
HN.L HN.P HN.W HN.B HN.E HN.J HN.U N.L N.P N.W N.B N.E
N.J N.U vol int stat comment flag0
0 {38.HN} 10.13800 0.05200 0.09300 ? 0.00000 {?}
{38.N} 117.59300 0.21000 0.31800 ? 0.00000 {?} 1.70100
1.74300 1 {?} 0
2 {94.HN} 9.76000 0.05100 0.05700 ++ 0.00000 {?}
{94.N} 122.70100 0.22600 0.34500 ++ 0.00000 {?}
14.30400 1.46100 1 {?} 0
The result is
DATA X_AXIS 1H 1 1 1.000ppm
-18.000ppm
DATA Y_AXIS 15N 1 1 1.000ppm
-248.000ppm
VARS INDEX X_AXIS Y_AXIS DX DY X_PPM Y_PPM X_HZ Y_HZ
XW YW XW_HZ YW_HZ X1 X3 Y1 Y3 HEIGHT DHEIGHT VOL PCHI2
TYPE ASS CLUSTID MEMCNT
FORMAT %5d %9.3f %9.3f %6.3f %6.3f %8.3f %8.3f %9.3f
%9.3f %7.3f %7.3f %8.3f %8.3f %4d %4d %4d %4d %13e
%13e %13e %.5f %d %s %4d %4d
1 11.862 134.407 2.000 2.000 -9.862
-132.407 11.862 134.407 0.052 0.210 0.052
0.210 11 11 134 134 1.743000e+00
0.000000e+00 1.701000e+00 0.00000 1 None 0 0
2 12.240 129.299 2.000 2.000 -10.240
-127.299 12.240 129.299 0.051 0.226 0.051
0.226 12 12 128 129 1.461000e+00
0.000000e+00 1.430400e+01 0.00000 1 None 0 0
To test the simpliest situation, I used the xpk file
to generate the chemical shift list and linked it to
atoms.
But the result is so frustrating when combined with
the sluggishness of the program.
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