Resonance Assignment/Abacus/Peak Lists format - Revision history

Agutmana: moved Peak Lists format to Resonance Assignment/Abacus/Peak Lists format

2010-01-05T23:35:18Z

moved Peak Lists format to Resonance Assignment/Abacus/Peak Lists format

← Older revision	Revision as of 23:35, 5 January 2010
(No difference)

AlexLemak at 17:02, 1 December 2009

2009-12-01T17:02:38Z

← Older revision		Revision as of 17:02, 1 December 2009
Line 1:		Line 1:
			__TOC__

	= '''1. SPARKY format'''. =		= '''1. SPARKY format'''. =

	Both referenced and not referenced [[~~FMCGUI_objects~~#Peak_list\|peak lists]] can be provided in this format as input for FMCGUI.<br>Peaks referencing, if present, has format F#, were # is user defined PB-fragment ID.		Both referenced and not referenced [[FMCGUI objects#Peak_list\|peak lists]] can be provided in this format as input for FMCGUI.<br>Peaks referencing, if present, has format F#, were # is user defined PB-fragment ID.

	The volume/height, if present,  could be provided by digit number or by float number in E format (0.141E+10)<br>		The volume/height, if present,  could be provided by digit number or by float number in E format (0.141E+10)<br>

AlexLemak: moved Peak Lists to Peak Lists format

2009-12-01T16:58:52Z

moved Peak Lists to Peak Lists format

← Older revision	Revision as of 16:58, 1 December 2009
(No difference)

AlexLemak at 22:50, 30 November 2009

2009-11-30T22:50:28Z

← Older revision		Revision as of 22:50, 30 November 2009
Line 1:		Line 1:
	= '''1. SPARKY format'''. =		= '''1. SPARKY format'''. =

	Both referenced and not referenced peak lists can be provided in this format as input for FMCGUI.<br>Peaks referencing, if present, has format F#, were # is user defined PB-fragment ID.		Both referenced and not referenced [[FMCGUI_objects#Peak_list\|peak lists]] can be provided in this format as input for FMCGUI.<br>Peaks referencing, if present, has format F#, were # is user defined PB-fragment ID.

	The volume/height, if present,  could be provided by digit number or by float number in E format (0.141E+10)<br>		The volume/height, if present,  could be provided by digit number or by float number in E format (0.141E+10)<br>

	<br>		<br>

	''Example 1.1''. Referenced HNCA  list:		''Example 1.1''. Referenced HNCA  list:
Line 28:		Line 28:
	F11     55.292    122.464      9.157		F11     55.292    122.464      9.157
	....................................		....................................
	</pre>		</pre>
	<br>''Example 1.2''. Not referenced N15-NOESY list.		<br>''Example 1.2''. Not referenced N15-NOESY list.
	<pre>     Assignment         w1         w2         w3   Data Height		<pre>     Assignment         w1         w2         w3   Data Height
Line 47:		Line 47:
	?-?-?      7.884    125.092      8.261       651915		?-?-?      7.884    125.092      8.261       651915
	...................................................		...................................................
	</pre>		</pre>
	<br>''Example 1.3.'' Not referenced HNCO list.		<br>''Example 1.3.'' Not referenced HNCO list.
	<pre>      w1  w2      w3		<pre>      w1  w2      w3
Line 64:		Line 64:
	173.645    123.727   9.143		173.645    123.727   9.143
	173.781    124.819   9.113		173.781    124.819   9.113
	..........................</pre>		..........................</pre>
	''Example 1.4''. Referenced N15-HSQC list.		''Example 1.4''. Referenced N15-HSQC list.
	<pre>      User         w1         w2		<pre>      User         w1         w2
Line 88:		Line 88:
	F114    121.338      8.105		F114    121.338      8.105
	...........................		...........................
	</pre>		</pre>
	<br>''Example 1.5''. Nor referenced CBCACONH list.		<br>''Example 1.5''. Nor referenced CBCACONH list.
	<pre>..........		<pre>..........
	</pre>		</pre>
	<br>		<br>

	<br>		<br>

	= '''2. XEASY format.''' =		= '''2. XEASY format.''' =
Line 102:		Line 102:
	The first line of the file should start with the character '#'.		The first line of the file should start with the character '#'.

	<br>		<br>

	''Example 2.1. ''Not referenced Arom-NOESY list.		''Example 2.1. ''Not referenced Arom-NOESY list.
Line 127:		Line 127:
	15 131.288   7.170   6.899 1 U   0.897E+08  0.000E+00 e 0     0     0     0		15 131.288   7.170   6.899 1 U   0.897E+08  0.000E+00 e 0     0     0     0
	............................................................................		............................................................................
	</pre>		</pre>
	<br>		<br>

	= <br>'''3. "Standard" ABACUS format.''' =		= <br>'''3. "Standard" ABACUS format.''' =
Line 134:		Line 134:
	Only not referenced peak lists could be provided in this format as input for FMCGUI.		Only not referenced peak lists could be provided in this format as input for FMCGUI.

	<br>		<br>

	''Example 3.1''. Not referenced N15-NOESY list.		''Example 3.1''. Not referenced N15-NOESY list.
Line 146:		Line 146:
	8   125.092   5.665   8.261   793816		8   125.092   5.665   8.261   793816
	9   125.092   3.567   8.264   1123055		9   125.092   3.567   8.264   1123055
	......................................</pre>		......................................</pre>
	<br>''Example 3.2''. Not referenced C13-NOESY list.		<br>''Example 3.2''. Not referenced C13-NOESY list.
	<pre>1   61.234   2.083   4.157   0.124E+08		<pre>1   61.234   2.083   4.157   0.124E+08

AlexLemak at 23:29, 26 November 2009

2009-11-26T23:29:04Z

← Older revision		Revision as of 23:29, 26 November 2009
Line 5:		Line 5:
	The volume/height, if present,  could be provided by digit number or by float number in E format (0.141E+10)<br>		The volume/height, if present,  could be provided by digit number or by float number in E format (0.141E+10)<br>

			<br>

	''Example 1.1''. Referenced HNCA  list:		''Example 1.1''. Referenced HNCA  list:
Line 29:		Line 29:
	....................................		....................................
	</pre>		</pre>
			<br>''Example 1.2''. Not referenced N15-NOESY list.

	''Example 1.2''. Not referenced N15-NOESY list.
	<pre>     Assignment         w1         w2         w3   Data Height		<pre>     Assignment         w1         w2         w3   Data Height

Line 50:		Line 48:
	...................................................		...................................................
	</pre>		</pre>
			<br>''Example 1.3.'' Not referenced HNCO list.

	''Example 1.3.'' Not referenced HNCO list.
	<pre>      w1  w2      w3		<pre>      w1  w2      w3

Line 69:		Line 65:
	173.781    124.819   9.113		173.781    124.819   9.113
	..........................</pre>		..........................</pre>

	''Example 1.4''. Referenced N15-HSQC list.		''Example 1.4''. Referenced N15-HSQC list.
	<pre>      User         w1         w2		<pre>      User         w1         w2
Line 94:		Line 89:
	...........................		...........................
	</pre>		</pre>
			<br>''Example 1.5''. Nor referenced CBCACONH list.

	''Example 1.5''. Nor referenced CBCACONH list.
	<pre>..........		<pre>..........
	</pre>		</pre>
			<br>

			<br>

			= '''2. XEASY format.''' =

	= '''2. XEASY format.''' =

	Only not referenced peak lists could be provided in this format as input for FMCGUI.		Only not referenced peak lists could be provided in this format as input for FMCGUI.
Line 109:		Line 102:
	The first line of the file should start with the character '#'.		The first line of the file should start with the character '#'.

			<br>

	''Example 2.1. ''Not referenced Arom-NOESY list.		''Example 2.1. ''Not referenced Arom-NOESY list.
Line 137:		Line 130:
	<br>		<br>

	<br>'''3. "Standard" ABACUS format.'''		= <br>'''3. "Standard" ABACUS format.''' =

	Only not referenced peak lists could be provided in this format as input for FMCGUI.		Only not referenced peak lists could be provided in this format as input for FMCGUI.

AlexLemak at 23:27, 26 November 2009

2009-11-26T23:27:54Z

← Older revision		Revision as of 23:27, 26 November 2009
Line 1:		Line 1:
	'''1. SPARKY format'''.		= '''1. SPARKY format'''. =

	<br>Peaks referencing, if present, has format F#, were # is user defined PB-fragment ID.		Both referenced and not referenced peak lists can be provided in this format as input for FMCGUI.<br>Peaks referencing, if present, has format F#, were # is user defined PB-fragment ID.

	The volume/height, if present,  could be provided by digit number or by float number in E format (0.141E+10)<br>		The volume/height, if present,  could be provided by digit number or by float number in E format (0.141E+10)<br>

	Example 1.1. Referenced HNCA  list:

			''Example 1.1''. Referenced HNCA  list:
	<pre>     User         w1         w2         w3		<pre>     User         w1         w2         w3

Line 27:		Line 29:
	....................................		....................................
	</pre>		</pre>
	Example 1.2. Not referenced N15-NOESY list.

			''Example 1.2''. Not referenced N15-NOESY list.
	<pre>     Assignment         w1         w2         w3   Data Height		<pre>     Assignment         w1         w2         w3   Data Height

Line 46:		Line 50:
	...................................................		...................................................
	</pre>		</pre>
	Example 1.3. Not referenced HNCO list.

			''Example 1.3.'' Not referenced HNCO list.
	<pre>      w1  w2      w3		<pre>      w1  w2      w3

Line 63:		Line 69:
	173.781    124.819   9.113		173.781    124.819   9.113
	..........................</pre>		..........................</pre>
	Example 1.4. Referenced N15-HSQC list.
			''Example 1.4''. Referenced N15-HSQC list.
	<pre>      User         w1         w2		<pre>      User         w1         w2

Line 87:		Line 94:
	...........................		...........................
	</pre>		</pre>
	~~Example 1.5. Nor referenced CBCACONH list.~~


			''Example 1.5''. Nor referenced CBCACONH list.
			<pre>..........
			</pre>

	~~2. XEASY format.~~

	~~Only not referenced peak lists could be provided in this format as input for FMCGUI.~~

	~~The first line of the file should start with the character '#'.~~

	Example 2.1. Not referenced Arom-NOESY list.		= '''2. XEASY format.''' =
	<pre>
	# Number of dimensions 3		Only not referenced peak lists could be provided in this format as input for FMCGUI.

			The first line of the file should start with the character '#'.



			''Example 2.1. ''Not referenced Arom-NOESY list.
			<pre># Number of dimensions 3
	#FORMAT xeasy3D		#FORMAT xeasy3D
	#INAME 1 C		#INAME 1 C
Line 122:		Line 135:
	............................................................................		............................................................................
	</pre>		</pre>
			<br>

			<br>'''3. "Standard" ABACUS format.'''

			Only not referenced peak lists could be provided in this format as input for FMCGUI.

			<br>

	~~3. "Standard" ABACUS format.~~		''Example 3.1''. Not referenced N15-NOESY list.

	~~Only not referenced peak lists could be provided in this format as input for FMCGUI.~~



	Example 3.1. Not referenced N15-NOESY list.
	<pre>1   106.850   4.244   8.259   1096259		<pre>1   106.850   4.244   8.259   1096259
	2   108.915   1.625   8.438   544482		2   108.915   1.625   8.438   544482
Line 143:		Line 154:
	9   125.092   3.567   8.264   1123055		9   125.092   3.567   8.264   1123055
	......................................</pre>		......................................</pre>
			<br>''Example 3.2''. Not referenced C13-NOESY list.

	Example 3.2. Not referenced C13-NOESY list.
	<pre>1   61.234   2.083   4.157   0.124E+08		<pre>1   61.234   2.083   4.157   0.124E+08
	2   61.234   7.471   4.152   0.751E+07		2   61.234   7.471   4.152   0.751E+07

AlexLemak at 23:23, 26 November 2009

2009-11-26T23:23:44Z

Show changes

AlexLemak: Created page with ''''1. Sparky format'''.
Peaks referencing, if present, has format F#, were # is user defined PB-fragment ID. The volume/height, if present, could be provided b…'

2009-11-26T23:11:15Z

Created page with ''''1. Sparky format'''. <br>Peaks referencing, if present, has format F#, were # is user defined PB-fragment ID. The volume/height, if present, could be provided b…'

New page

'''1. Sparky format'''.

<br>Peaks referencing, if present, has format F#, were # is user defined PB-fragment ID. 

The volume/height, if present,  could be provided by digit number or by float number in E format (0.141E+10)<br>

Example 1.1. Referenced HNCA  list:
<pre>     User         w1         w2         w3 

         F1     55.269    106.560      9.027
         F1     43.558    106.560      9.026
         F2     51.232    114.375      9.101
         F2     59.634    114.375      9.096
         F3     57.686    118.215      9.514
         F3     59.071    118.215      9.519
         F4     55.762    118.966      9.306
         F4     59.071    118.966      9.306
         F5     52.547    119.119      9.250
         F5     59.071    119.119      9.249
         F6     59.071    120.109      9.230
         F6     55.128    120.109      9.232
         F7     55.598    122.600      9.599
         F9     56.184    122.430      9.316
         F9     57.616    122.430      9.319
        F11     58.719    122.464      9.158
        F11     55.292    122.464      9.157
....................................
</pre>
Example 1.2. Not referenced N15-NOESY list.
<pre>     Assignment         w1         w2         w3   Data Height

?-?-?      3.592    106.850      8.261      1435751
            ?-?-?      4.244    106.850      8.259      1096259
            ?-?-?      1.625    108.915      8.438       544482
            ?-?-?      6.898    108.915      8.438       428124
            ?-?-?      2.017    119.793      7.851       858875
            ?-?-?      4.358    119.793      7.855      1260421
            ?-?-?      4.573    126.081      8.518       590579
            ?-?-?      3.891    126.081      8.522       651350
            ?-?-?      5.665    125.092      8.261       793816
            ?-?-?      3.567    125.092      8.264      1123055
            ?-?-?      3.300    125.092      8.262       814461
            ?-?-?      4.713    125.092      8.262      6211645
            ?-?-?      6.976    125.092      8.262      2048095
            ?-?-?      7.884    125.092      8.261       651915
...................................................
</pre>
Example 1.3. Not referenced HNCO list.
<pre>      w1  w2      w3 

  176.935    106.560   9.025
  175.679    114.375   9.107
  175.310    118.215   9.517
  174.027    118.966   9.307
  178.232    119.102   9.255
  175.174    120.109   9.227
  173.781    122.600   9.599
  175.720    122.430   9.312
  172.143    122.464   9.165
  173.699    121.269   9.058
  176.102    121.525   9.099
  173.645    123.727   9.143
  173.781    124.819   9.113
..........................</pre>
Example 1.4. Referenced N15-HSQC list.
<pre>      User         w1         w2 

        F34    123.334      8.843
        F99    122.498      7.685
       F144    117.711      7.610
       F163    121.227      8.178
        F50    116.577      8.451
         F1    106.560      9.025
       F100    122.361      7.821
       F101    121.372      7.868
       F102    122.361      8.006
       F103    122.378      8.048
       F105    122.703      8.123
       F106    122.327      8.231
       F107    121.440      8.358
       F109    120.570      8.577
        F11    122.464      9.164
       F111    120.535      8.306
       F112    121.218      8.200
       F113    120.843      8.157
       F114    121.338      8.105
...........................
</pre>
Example 1.5. Nor referenced CBCACONH list.