annotate nist_wrapper.xml @ 20:3abd271b4626 default tip

killing nist at exception
author pieter.lukasse@wur.nl
date Fri, 23 Jan 2015 17:57:00 +0100
parents 92cf554fca03
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
rev   line source
0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
1 <tool id="nist_wrapper" name="NIST MSSEARCH" version="0.0.1">
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
2 <!--
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
3 This part is a WORKAROUND for the wine X11 dependency, allowing it to run headless :
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
4 -> install Xvfb and enable it on a port, say 995:
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
5 -> make sure this gets executed: export DISPLAY=:995;
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
6 -->
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
7 <description> Runs NIST's msseach program to match spectra against metabolite libraries</description>
2
f6da901ffff8 jinja solution
pieter.lukasse@wur.nl
parents: 0
diff changeset
8
f6da901ffff8 jinja solution
pieter.lukasse@wur.nl
parents: 0
diff changeset
9 <requirements>
f6da901ffff8 jinja solution
pieter.lukasse@wur.nl
parents: 0
diff changeset
10 <requirement name="package" version="0.2">nist_wrapper_venv</requirement>
f6da901ffff8 jinja solution
pieter.lukasse@wur.nl
parents: 0
diff changeset
11 </requirements>
f6da901ffff8 jinja solution
pieter.lukasse@wur.nl
parents: 0
diff changeset
12
11
pieter.lukasse@wur.nl
parents: 7
diff changeset
13 <command interpreter="export DISPLAY=:995; python">
0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
14 nist_wrapper.py
4
pieter.lukasse@wur.nl
parents: 3
diff changeset
15 "/home/galaxy/.wine/drive_c/NIST"
0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
16 $nistIniFile
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
17 $spectraFile
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
18 $outputFile
3
pieter.lukasse@wur.nl
parents: 2
diff changeset
19 $outputFileFinal
7
165c22633081 adding log
pieter.lukasse@wur.nl
parents: 4
diff changeset
20 $outputLog
3
pieter.lukasse@wur.nl
parents: 2
diff changeset
21 $htmlReportFile
pieter.lukasse@wur.nl
parents: 2
diff changeset
22 $htmlReportFile.files_path
0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
23 </command>
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
24 <inputs>
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
25 <param name="spectraFile" type="data" format="msp" label="Spectra file (.MSP)" help="E.g. file produced by MsClust"/>
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
26
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
27 <param name="hitsToReport" type="integer" size="10" value="3" label="Number of matches to report per spetrum"
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
28 help="Top X matches for each spectrum will be written to output file." />
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
29
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
30 </inputs>
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
31 <configfiles>
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
32
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
33 <configfile name="nistIniFile">[MAIN]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
34 Version=2.0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
35 Library Directory=C:\NISTDEMO\MSSEARCH\
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
36 Program=NIST MS
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
37 Active Frame=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
38 Placement_flags=2
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
39 Placement_show=3
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
40 Placement_minx=-32000
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
41 Placement_miny=-32000
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
42 Placement_maxx=-1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
43 Placement_maxy=-1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
44 Placement_left=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
45 Placement_top=84
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
46 Placement_right=1440
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
47 Placement_bottom=827
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
48 Wrong Libraries=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
49 Active Show=3
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
50 Display Warning=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
51 Display Info=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
52 [Search Options]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
53 Automatic=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
54 Type=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
55 As MW=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
56 MW=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
57 Reverse=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
58 Penalize=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
59 Search with MW=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
60 Preasearch=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
61 Apply Limits=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
62 Min Mass Type=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
63 Min Mass=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
64 Max Mass ON=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
65 Max Mass=2000
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
66 Min Abund ON=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
67 Min Abund=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
68 Printing=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
69 Return Focus=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
70 Hits to Print=${hitsToReport}
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
71 Print Spectra=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
72 Print Structure=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
73 Apply MaxLength=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
74 MaxLength=2000
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
75 Sort Mode=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
76 Match Clusters=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
77 Match Rings=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
78 Weighting=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
79 Use Specified Parent=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
80 Ignore Precursor=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
81 Parent Mass=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
82 Precursor Tolerance=1.6
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
83 Ions Tolerance=0.8
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
84 [Libraries]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
85 Library_0=mainlib
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
86 Library_1=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
87 Library_2=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
88 Library_3=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
89 Library_4=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
90 Library_5=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
91 Library_6=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
92 Library_7=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
93 Library_8=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
94 Library_9=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
95 Library_10=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
96 Library_11=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
97 Library_12=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
98 Library_13=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
99 Library_14=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
100 Library_15=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
101 Order_0=1 1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
102 Order_1=1 1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
103 Order_2=1 1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
104 Order_3=1 1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
105 Order_4=1 1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
106 Order_5=1 1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
107 Order_6=1 1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
108 Order_7=1 1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
109 Order_8=1 1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
110 Order_9=1 1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
111 [ICHI]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
112 On=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
113 Isotope=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
114 Stereo=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
115 Derivative=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
116 [Import]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
117 Dir=C:\NISTDEMO\MSSEARCH\
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
118 Synonyms=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
119 Filter=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
120 Coeff=1 0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
121 [Structure Import]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
122 Dir=C:\NISTDEMO\MSSEARCH\
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
123 Filter=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
124 [Export]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
125 Dir=C:\NISTDEMO\MSSEARCH\
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
126 Synonyms=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
127 Filter=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
128 Coeff=1 0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
129 [Search Options]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
130 Automatic=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
131 [Library Search]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
132 SpecList Tab=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
133 Placement_flags=2
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
134 Placement_show=3
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
135 ;Layout=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
136 ;Hit Splitter Orientation=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
137 ;List Tab=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
138 ;Compare Tab=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
139 ;Hit Tab=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
140 ;Unknown Tab=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
141 Placement_minx=-1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
142 Placement_miny=-1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
143 ;Placement_maxx=-4
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
144 Placement_maxx=-8
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
145 ;Placement_maxy=-23
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
146 Placement_maxy=-30
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
147 Placement_left=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
148 Placement_top=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
149 Placement_right=678
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
150 Placement_bottom=397
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
151 Splitter=0.314139
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
152 List Splitter=0 0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
153 Unknown Splitter=0.493119
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
154 Unknown Splitter Orientation=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
155 ;Compare Splitter=0.3333 0.3333
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
156 Compare Splitter=0 0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
157 Hit Splitter=0.493874
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
158 SpecList Splitter=0.493119
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
159 SpecList Splitter Orientation=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
160 Hits Column=10 41 39 58 68 56 256 0 0 0 0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
161 ;SpecList Column=3 41 41 56
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
162 ;SpecList Column=3 41 41 156
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
163 SpecList Column=10 41 38 128 0 0 48 0 0 0 0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
164 Layout=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
165 Hit Splitter Orientation=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
166 List Tab=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
167 Compare Tab=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
168 Hit Tab=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
169 Unknown Tab=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
170 Replicates=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
171 Exact Match=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
172 [BAR-Summary]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
173 Bars=4
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
174 ScreenCX=1600
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
175 ScreenCY=900
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
176 [REPORT]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
177 Ten Largest Peaks=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
178 Compound Info=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
179 Mass Intensity List=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
180 Synonyms=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
181 Plot=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
182 Structure=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
183 First Hits=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
184 First Hits Number=3
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
185 Unknown=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
186 [Substructure Export]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
187 Filter=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
188 Dir=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
189 [Substructure Import]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
190 Filter=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
191 Dir=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
192 [Search AnyPeaks Options]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
193 Other=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
194 Peaks=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
195 Hitlist size=100
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
196 Peak0=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
197 Peak1=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
198 Peak2=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
199 Peak3=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
200 Peak4=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
201 Peak5=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
202 Peak6=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
203 Peak7=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
204 Peak8=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
205 Peak9=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
206 Peak10=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
207 [Other Searches Options]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
208 CAS=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
209 MW=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
210 ID=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
211 EPA=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
212 Formula=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
213 Seq Hitlist size=100
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
214 [Constraints]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
215 Library ON=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
216 Formula ON=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
217 MW ON=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
218 AnyPeaks ON=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
219 Sequentiial ON=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
220 Active MW=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
221 MINMW=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
222 MAXMW=2000
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
223 Active Name=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
224 Name Fragment=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
225 Elements Value=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
226 Elements Present=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
227 Mode Elements=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
228 Num Elements=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
229 Elements0=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
230 Elements1=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
231 Elements2=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
232 Elements3=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
233 Elements4=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
234 Elements5=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
235 Elements6=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
236 Elements7=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
237 Elements8=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
238 Elements9=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
239 Num Compare Elements=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
240 Compare Elements0=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
241 Compare Elements1=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
242 Compare Elements2=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
243 Compare Elements3=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
244 Compare Elements4=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
245 Compare Elements5=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
246 Compare Elements6=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
247 Compare Elements7=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
248 Compare Elements8=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
249 Compare Elements9=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
250 Active Peaks=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
251 Mode Peaks=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
252 Num AnyPeaks=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
253 Active OtherDB=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
254 OtherDB=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
255 Active Tags=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
256 Tags=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
257 Active Peptide Sequence=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
258 Peptide Sequence=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
259 Active Proton=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
260 Proton Mode=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
261 Proton Low=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
262 Proton Hi=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
263 Proton Exact=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
264 Active Charge=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
265 Charge Mode=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
266 Charge Low=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
267 Charge Hi=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
268 Charge Exact=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
269 Active Residue=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
270 Residue Mode=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
271 Residue Low=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
272 Residue Hi=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
273 Residue Exact=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
274 [Peptide Search Options]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
275 Cysteine Modification=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
276 Comment Fields=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
277 Show Fields On Plot=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
278 TF qry=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
279 E Omssa=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
280 TF lib=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
281 RevImp=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
282 Weight Omssa=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
283 Weight Num Rep=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
284 Weight Qtof=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
285 Treshold=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
286 [Library Hit]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
287 Font Name=MS Shell Dlg
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
288 Font Pts=-8
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
289 Font Width=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
290 Font Esc=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
291 Font Orientation=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
292 Font Weight=400
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
293 Font IUSC=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
294 Font PCQP=654311424
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
295 Color=0 255 16711680 16777215 16777215 0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
296 Order Number=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
297 Structure Only=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
298 Library=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
299 Structure Size=50
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
300 Match=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
301 Probability=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
302 Reverse Match=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
303 Clear History=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
304 [Library Spec List]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
305 Font Name=MS Shell Dlg
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
306 Font Pts=-8
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
307 Font Width=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
308 Font Esc=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
309 Font Orientation=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
310 Font Weight=400
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
311 Font IUSC=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
312 Font PCQP=654311424
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
313 Color=0 255 16711680 16777215 16777215 0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
314 Order Number=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
315 Structure Only=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
316 Library=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
317 Structure Size=50
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
318 Match=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
319 Probability=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
320 Reverse Match=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
321 Clear History=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
322 [Library Unknown Plot]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
323 Font Name=MS Shell Dlg
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
324 Font Pts=-8
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
325 Font Width=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
326 Font Esc=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
327 Font Orientation=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
328 Font Weight=400
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
329 Font IUSC=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
330 Font PCQP=654311424
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
331 Color=0 255 16711680 0 255 16777215
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
332 Limits ON=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
333 Wrap=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
334 MW=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
335 CAS=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
336 Formula=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
337 Threshold=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
338 Structure=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
339 Width=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
340 Mass Label=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
341 Pep Label=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
342 [Library Hit Plot]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
343 Font Name=MS Shell Dlg
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
344 Font Pts=-8
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
345 Font Width=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
346 Font Esc=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
347 Font Orientation=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
348 Font Weight=400
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
349 Font IUSC=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
350 Font PCQP=654311424
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
351 Color=0 255 16711680 0 255 16777215
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
352 Limits ON=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
353 Wrap=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
354 MW=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
355 CAS=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
356 Formula=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
357 Threshold=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
358 Structure=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
359 Width=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
360 Mass Label=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
361 Pep Label=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
362 [Library SpecList Plot]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
363 Font Name=MS Shell Dlg
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
364 Font Pts=-8
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
365 Font Width=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
366 Font Esc=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
367 Font Orientation=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
368 Font Weight=400
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
369 Font IUSC=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
370 Font PCQP=654311424
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
371 Color=0 255 16711680 0 255 16777215
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
372 Limits ON=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
373 Wrap=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
374 MW=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
375 CAS=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
376 Formula=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
377 Threshold=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
378 Structure=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
379 Width=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
380 Mass Label=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
381 Pep Label=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
382 [Library Unknown Text]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
383 Font Name=MS Shell Dlg
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
384 Font Pts=-8
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
385 Font Width=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
386 Font Esc=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
387 Font Orientation=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
388 Font Weight=400
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
389 Font IUSC=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
390 Font PCQP=654311424
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
391 Color=16711680 0 255 8421376 16777215
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
392 Ten Peaks=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
393 Compound=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
394 Intensity=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
395 Synonyms=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
396 Rows=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
397 Noise=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
398 Wrap Synonyms=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
399 RI=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
400 RI All=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
401 RI Num=2
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
402 [Library Hit Text]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
403 Font Name=MS Shell Dlg
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
404 Font Pts=-8
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
405 Font Width=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
406 Font Esc=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
407 Font Orientation=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
408 Font Weight=400
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
409 Font IUSC=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
410 Font PCQP=654311424
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
411 Color=16711680 0 255 8421376 16777215
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
412 Ten Peaks=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
413 Compound=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
414 Intensity=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
415 Synonyms=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
416 Rows=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
417 Noise=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
418 Wrap Synonyms=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
419 RI=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
420 RI All=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
421 RI Num=2
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
422 [Library SpecList Text]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
423 Font Name=MS Shell Dlg
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
424 Font Pts=-8
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
425 Font Width=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
426 Font Esc=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
427 Font Orientation=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
428 Font Weight=400
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
429 Font IUSC=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
430 Font PCQP=654311424
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
431 Color=16711680 0 255 8421376 16777215
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
432 Ten Peaks=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
433 Compound=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
434 Intensity=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
435 Synonyms=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
436 Rows=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
437 Noise=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
438 Wrap Synonyms=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
439 RI=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
440 RI All=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
441 RI Num=2
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
442 [Library Compare]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
443 Font Name=MS Shell Dlg
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
444 Font Pts=-8
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
445 Font Width=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
446 Font Esc=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
447 Font Orientation=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
448 Font Weight=400
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
449 Font IUSC=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
450 Font PCQP=654311424
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
451 Color=0 255 16711680 32768 16777215
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
452 Limit ON=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
453 Threshold=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
454 Show=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
455 Show Structure=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
456 Independent Zoom=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
457 Width=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
458 [Library Histogram]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
459 Font Name=MS Shell Dlg
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
460 Font Pts=-8
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
461 Font Width=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
462 Font Esc=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
463 Font Orientation=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
464 Font Weight=400
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
465 Font IUSC=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
466 Font PCQP=654311424
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
467 Color=0 16711680 255 16777215
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
468 Discret=25
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
469 Axis=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
470 Automatic=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
471 Min=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
472 Max=1000
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
473 [Library Display]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
474 Neutral Loss=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
475 Scale=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
476 Min mz=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
477 Max mz=1000
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
478 Default Search Anchor=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
479 Search Anchor=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
480 Default Hit Anchor=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
481 Hit Anchor=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
482 Max Loss=70
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
483 mz=10
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
484 [Incremental Search]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
485 Placement_flags=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
486 Placement_show=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
487 Placement_minx=-1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
488 Placement_miny=-1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
489 Placement_maxx=-8
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
490 Placement_maxy=-30
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
491 Placement_left=50
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
492 Placement_top=50
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
493 Placement_right=1269
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
494 Placement_bottom=449
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
495 Key=10METHOXYDESERPID
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
496 Splitter=0.333054
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
497 Layout=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
498 Plot Splitter=0.5
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
499 Plot Splitter Orientation=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
500 List Tab=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
501 Spectrum Tab=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
502 Alpha=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
503 [Incremental View]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
504 Font Name=MS Shell Dlg
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
505 Font Pts=-8
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
506 Font Width=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
507 Font Esc=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
508 Font Orientation=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
509 Font Weight=400
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
510 Font IUSC=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
511 Font PCQP=654311424
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
512 Color=0 255 16711680 16777215 16777215 0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
513 Auto Display=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
514 Structure Only=50
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
515 [Incremental Plot]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
516 Font Name=MS Shell Dlg
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
517 Font Pts=-8
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
518 Font Width=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
519 Font Esc=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
520 Font Orientation=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
521 Font Weight=400
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
522 Font IUSC=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
523 Font PCQP=654311424
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
524 Color=0 255 16711680 0 255 16777215
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
525 Limits ON=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
526 Wrap=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
527 MW=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
528 CAS=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
529 Formula=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
530 Threshold=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
531 Structure=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
532 Width=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
533 Mass Label=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
534 Pep Label=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
535 [Incremental Text]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
536 Font Name=MS Shell Dlg
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
537 Font Pts=-8
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
538 Font Width=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
539 Font Esc=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
540 Font Orientation=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
541 Font Weight=400
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
542 Font IUSC=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
543 Font PCQP=654311424
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
544 Color=16711680 0 255 8421376 16777215
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
545 Ten Peaks=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
546 Compound=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
547 Intensity=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
548 Synonyms=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
549 Rows=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
550 Noise=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
551 Wrap Synonyms=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
552 RI=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
553 RI All=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
554 RI Num=2
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
555 [Other Search]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
556 Placement_flags=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
557 Placement_show=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
558 Placement_minx=-1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
559 Placement_miny=-1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
560 Placement_maxx=-8
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
561 Placement_maxy=-30
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
562 Placement_left=25
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
563 Placement_top=25
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
564 Placement_right=1244
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
565 Placement_bottom=424
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
566 Splitter=0.332215
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
567 Layout=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
568 Plot Splitter=0.5
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
569 Plot Splitter Orientation=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
570 List Tab=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
571 Spectrum Tab=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
572 Replicates=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
573 Search Mode=2
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
574 Column=10 39 37 0 0 0 48 0 0 0 0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
575 [Other Hit]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
576 Font Name=MS Shell Dlg
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
577 Font Pts=-8
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
578 Font Width=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
579 Font Esc=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
580 Font Orientation=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
581 Font Weight=400
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
582 Font IUSC=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
583 Font PCQP=654311424
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
584 Color=0 255 16711680 16777215 16777215 0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
585 Order Number=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
586 Structure Only=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
587 Library=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
588 Structure Size=50
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
589 Match=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
590 Probability=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
591 Reverse Match=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
592 Clear History=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
593 [Other Plot]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
594 Font Name=MS Shell Dlg
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
595 Font Pts=-8
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
596 Font Width=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
597 Font Esc=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
598 Font Orientation=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
599 Font Weight=400
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
600 Font IUSC=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
601 Font PCQP=654311424
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
602 Color=0 255 16711680 0 255 16777215
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
603 Limits ON=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
604 Wrap=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
605 MW=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
606 CAS=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
607 Formula=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
608 Threshold=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
609 Structure=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
610 Width=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
611 Mass Label=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
612 Pep Label=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
613 [Other Text]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
614 Font Name=MS Shell Dlg
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
615 Font Pts=-8
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
616 Font Width=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
617 Font Esc=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
618 Font Orientation=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
619 Font Weight=400
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
620 Font IUSC=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
621 Font PCQP=654311424
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
622 Color=16711680 0 255 8421376 16777215
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
623 Ten Peaks=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
624 Compound=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
625 Intensity=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
626 Synonyms=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
627 Rows=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
628 Noise=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
629 Wrap Synonyms=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
630 RI=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
631 RI All=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
632 RI Num=2
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
633 [Compare]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
634 Placement_flags=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
635 Placement_show=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
636 Placement_minx=-1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
637 Placement_miny=-1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
638 Placement_maxx=-8
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
639 Placement_maxy=-30
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
640 Placement_left=75
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
641 Placement_top=75
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
642 Placement_right=1294
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
643 Placement_bottom=474
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
644 Splitter=0.244898 0.244898
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
645 Tab=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
646 [Compare Plot]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
647 Font Name=MS Shell Dlg
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
648 Font Pts=-8
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
649 Font Width=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
650 Font Esc=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
651 Font Orientation=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
652 Font Weight=400
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
653 Font IUSC=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
654 Font PCQP=654311424
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
655 Color=0 255 16711680 0 255 16777215
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
656 Limits ON=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
657 Wrap=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
658 MW=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
659 CAS=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
660 Formula=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
661 Threshold=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
662 Structure=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
663 Width=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
664 Mass Label=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
665 Pep Label=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
666 [Compare Result]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
667 Font Name=MS Shell Dlg
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
668 Font Pts=-8
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
669 Font Width=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
670 Font Esc=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
671 Font Orientation=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
672 Font Weight=400
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
673 Font IUSC=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
674 Font PCQP=654311424
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
675 Color=0 255 16711680 32768 16777215
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
676 Limit ON=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
677 Threshold=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
678 Show=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
679 Show Structure=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
680 Independent Zoom=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
681 Width=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
682 [Compare List]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
683 Font Name=MS Shell Dlg
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
684 Font Pts=-8
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
685 Font Width=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
686 Font Esc=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
687 Font Orientation=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
688 Font Weight=400
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
689 Font IUSC=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
690 Font PCQP=654311424
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
691 Color=32768 0 255 16711680 16777215 0 255
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
692 Names=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
693 No Structure=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
694 Limits ON=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
695 Threshold=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
696 Spectra on Page=3
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
697 Overwrite=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
698 Insert=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
699 Hits=3
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
700 Wrap=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
701 MW=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
702 CAS=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
703 Formula=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
704 Width=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
705 Mass Label=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
706 Pep Label=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
707 [Compare Display]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
708 Neutral Loss=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
709 Scale=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
710 Min mz=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
711 Max mz=1000
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
712 Default Search Anchor=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
713 Search Anchor=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
714 Default Hit Anchor=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
715 Hit Anchor=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
716 Max Loss=70
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
717 mz=10
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
718 [SpecList]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
719 Placement_flags=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
720 Placement_show=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
721 Placement_minx=-1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
722 Placement_miny=-1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
723 Placement_maxx=-8
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
724 Placement_maxy=-30
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
725 Placement_left=100
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
726 Placement_top=100
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
727 Placement_right=1319
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
728 Placement_bottom=499
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
729 Splitter=0.333054
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
730 Layout=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
731 Plot Splitter=0.5
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
732 Plot Splitter Orientation=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
733 List Tab=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
734 Spectrum Tab=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
735 Column=10 39 39 0 0 0 48 0 0 0 0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
736 [SpecList Hit]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
737 Font Name=MS Shell Dlg
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
738 Font Pts=-8
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
739 Font Width=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
740 Font Esc=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
741 Font Orientation=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
742 Font Weight=400
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
743 Font IUSC=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
744 Font PCQP=654311424
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
745 Color=0 255 16711680 16777215 16777215 0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
746 Order Number=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
747 Structure Only=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
748 Library=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
749 Structure Size=50
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
750 Match=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
751 Probability=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
752 Reverse Match=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
753 Clear History=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
754 [SpecList Plot]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
755 Font Name=MS Shell Dlg
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
756 Font Pts=-8
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
757 Font Width=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
758 Font Esc=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
759 Font Orientation=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
760 Font Weight=400
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
761 Font IUSC=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
762 Font PCQP=654311424
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
763 Color=0 255 16711680 0 255 16777215
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
764 Limits ON=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
765 Wrap=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
766 MW=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
767 CAS=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
768 Formula=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
769 Threshold=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
770 Structure=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
771 Width=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
772 Mass Label=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
773 Pep Label=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
774 [SpecList Text]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
775 Font Name=MS Shell Dlg
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
776 Font Pts=-8
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
777 Font Width=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
778 Font Esc=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
779 Font Orientation=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
780 Font Weight=400
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
781 Font IUSC=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
782 Font PCQP=654311424
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
783 Color=16711680 0 255 8421376 16777215
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
784 Ten Peaks=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
785 Compound=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
786 Intensity=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
787 Synonyms=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
788 Rows=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
789 Noise=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
790 Wrap Synonyms=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
791 RI=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
792 RI All=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
793 RI Num=2
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
794 [BAR-Bar0]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
795 BarID=59419
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
796 Bars=5
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
797 Bar#0=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
798 Bar#1=59647
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
799 Bar#2=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
800 Bar#3=59392
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
801 Bar#4=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
802 [BAR-Bar1]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
803 BarID=59393
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
804 MRUWidth=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
805 [BAR-Bar2]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
806 BarID=59647
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
807 MRUWidth=288
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
808 Docking=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
809 MRUDockID=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
810 MRUDockLeftPos=-1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
811 MRUDockTopPos=-1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
812 MRUDockRightPos=1599
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
813 MRUDockBottomPos=28
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
814 MRUFloatStyle=8196
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
815 MRUFloatXPos=-2147483648
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
816 MRUFloatYPos=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
817 [BAR-Bar3]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
818 BarID=59392
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
819 YPos=28
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
820 MRUWidth=276
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
821 Docking=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
822 MRUDockID=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
823 MRUDockLeftPos=-1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
824 MRUDockTopPos=28
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
825 MRUDockRightPos=294
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
826 MRUDockBottomPos=61
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
827 MRUFloatStyle=8196
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
828 MRUFloatXPos=-2147483648
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
829 MRUFloatYPos=0</configfile>
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
830
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
831 </configfiles>
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
832
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
833 <outputs>
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
834 <data name="outputFile" format="tabular" label="${tool.name} on ${on_string} - NIST library matches (TSV)"/>
14
92cf554fca03 minor changes/improvements
pieter.lukasse@wur.nl
parents: 13
diff changeset
835 <data name="outputFileFinal" format="nist.tsv" label="${tool.name} on ${on_string} - NIST library matches (TSV)"/>
0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
836 <data name="outputLog" format="txt" label="${tool.name} on ${on_string} - LOG" hidden="True"/>
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
837 <data name="htmlReportFile" format="html" label="${tool.name} on ${on_string} - NIST matches report (HTML)"/>
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
838 </outputs>
13
251e23773999 adding code to ignore wine stderr ouptut
pieter.lukasse@wur.nl
parents: 11
diff changeset
839 <stdio>
251e23773999 adding code to ignore wine stderr ouptut
pieter.lukasse@wur.nl
parents: 11
diff changeset
840 <exit_code range="1:" level="fatal" description="Error occurred" />
251e23773999 adding code to ignore wine stderr ouptut
pieter.lukasse@wur.nl
parents: 11
diff changeset
841 </stdio>
0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
842 <tests>
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
843 <test>
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
844 </test>
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
845 </tests>
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
846 <help>
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
847
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
848 .. class:: infomark
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
849
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
850 Runs the process also used by NIST mssearch (see screenshot), executing it in batch mode and returning the produced results
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
851 file with the library matches found for each input spectrum found in the given spectra file.
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
852
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
853 .. image:: $PATH_TO_IMAGES/NIST_mssearch_screenshot.png
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
854
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
855
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
856 .. class:: infomark
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
857
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
858 This tool requires a valid NIST folder and respective (licensed) libraries to be present on your server.
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
859 Check http://chemdata.nist.gov/mass-spc/ms-search/ for more information.
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
860
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
861 *References*
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
862
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
863 NIST Mass Spectral Search Program (Version 2.2)
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
864
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
865 http://chemdata.nist.gov/mass-spc/ms-search/docs/Ver20Man_11.pdf
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
866
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
867
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
868 For additional information, see Stein, S.E. “Optimization and Testing of Mass Spectral Library
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
869 Search Algorithms for Compound Identification” J. Am. Soc. Mass Spectrom. 1994, 5, 859–865.
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
870
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
871 </help>
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
872 </tool>