annotate nist_wrapper.xml @ 3:910ebd2a6826

fix
author pieter.lukasse@wur.nl
date Thu, 22 Jan 2015 16:59:59 +0100
parents f6da901ffff8
children 266b64154f57
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
0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
13 <command interpreter="export DISPLAY=:0; python">
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
14 nist_wrapper.py
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
15 "~/.wine/drive_c/NIST"
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
pieter.lukasse@wur.nl
parents: 2
diff changeset
20 $htmlReportFile
pieter.lukasse@wur.nl
parents: 2
diff changeset
21 $htmlReportFile.files_path
0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
22 </command>
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
23 <inputs>
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
24 <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
25
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
26 <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
27 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
28
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
29 </inputs>
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
30 <configfiles>
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
31
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
32 <configfile name="nistIniFile">[MAIN]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
33 Version=2.0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
34 Library Directory=C:\NISTDEMO\MSSEARCH\
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
35 Program=NIST MS
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
36 Active Frame=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
37 Placement_flags=2
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
38 Placement_show=3
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
39 Placement_minx=-32000
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
40 Placement_miny=-32000
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
41 Placement_maxx=-1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
42 Placement_maxy=-1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
43 Placement_left=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
44 Placement_top=84
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
45 Placement_right=1440
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
46 Placement_bottom=827
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
47 Wrong Libraries=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
48 Active Show=3
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
49 Display Warning=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
50 Display Info=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
51 [Search Options]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
52 Automatic=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
53 Type=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
54 As MW=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
55 MW=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
56 Reverse=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
57 Penalize=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
58 Search with MW=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
59 Preasearch=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
60 Apply Limits=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
61 Min Mass Type=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
62 Min Mass=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
63 Max Mass ON=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
64 Max Mass=2000
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
65 Min Abund ON=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
66 Min Abund=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
67 Printing=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
68 Return Focus=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
69 Hits to Print=${hitsToReport}
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
70 Print Spectra=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
71 Print Structure=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
72 Apply MaxLength=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
73 MaxLength=2000
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
74 Sort Mode=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
75 Match Clusters=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
76 Match Rings=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
77 Weighting=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
78 Use Specified Parent=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
79 Ignore Precursor=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
80 Parent Mass=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
81 Precursor Tolerance=1.6
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
82 Ions Tolerance=0.8
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
83 [Libraries]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
84 Library_0=mainlib
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
85 Library_1=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
86 Library_2=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
87 Library_3=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
88 Library_4=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
89 Library_5=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
90 Library_6=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
91 Library_7=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
92 Library_8=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
93 Library_9=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
94 Library_10=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
95 Library_11=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
96 Library_12=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
97 Library_13=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
98 Library_14=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
99 Library_15=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
100 Order_0=1 1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
101 Order_1=1 1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
102 Order_2=1 1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
103 Order_3=1 1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
104 Order_4=1 1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
105 Order_5=1 1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
106 Order_6=1 1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
107 Order_7=1 1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
108 Order_8=1 1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
109 Order_9=1 1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
110 [ICHI]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
111 On=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
112 Isotope=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
113 Stereo=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
114 Derivative=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
115 [Import]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
116 Dir=C:\NISTDEMO\MSSEARCH\
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
117 Synonyms=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
118 Filter=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
119 Coeff=1 0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
120 [Structure Import]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
121 Dir=C:\NISTDEMO\MSSEARCH\
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
122 Filter=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
123 [Export]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
124 Dir=C:\NISTDEMO\MSSEARCH\
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
125 Synonyms=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
126 Filter=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
127 Coeff=1 0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
128 [Search Options]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
129 Automatic=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
130 [Library Search]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
131 SpecList Tab=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
132 Placement_flags=2
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
133 Placement_show=3
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
134 ;Layout=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
135 ;Hit Splitter Orientation=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
136 ;List Tab=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
137 ;Compare Tab=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
138 ;Hit Tab=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
139 ;Unknown Tab=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
140 Placement_minx=-1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
141 Placement_miny=-1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
142 ;Placement_maxx=-4
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
143 Placement_maxx=-8
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
144 ;Placement_maxy=-23
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
145 Placement_maxy=-30
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
146 Placement_left=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
147 Placement_top=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
148 Placement_right=678
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
149 Placement_bottom=397
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
150 Splitter=0.314139
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
151 List Splitter=0 0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
152 Unknown Splitter=0.493119
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
153 Unknown Splitter Orientation=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
154 ;Compare Splitter=0.3333 0.3333
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
155 Compare Splitter=0 0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
156 Hit Splitter=0.493874
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
157 SpecList Splitter=0.493119
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
158 SpecList Splitter Orientation=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
159 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
160 ;SpecList Column=3 41 41 56
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
161 ;SpecList Column=3 41 41 156
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
162 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
163 Layout=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
164 Hit Splitter Orientation=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
165 List Tab=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
166 Compare Tab=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
167 Hit Tab=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
168 Unknown Tab=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
169 Replicates=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
170 Exact Match=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
171 [BAR-Summary]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
172 Bars=4
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
173 ScreenCX=1600
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
174 ScreenCY=900
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
175 [REPORT]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
176 Ten Largest Peaks=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
177 Compound Info=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
178 Mass Intensity List=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
179 Synonyms=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
180 Plot=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
181 Structure=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
182 First Hits=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
183 First Hits Number=3
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
184 Unknown=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
185 [Substructure Export]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
186 Filter=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
187 Dir=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
188 [Substructure Import]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
189 Filter=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
190 Dir=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
191 [Search AnyPeaks Options]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
192 Other=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
193 Peaks=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
194 Hitlist size=100
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
195 Peak0=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
196 Peak1=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
197 Peak2=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
198 Peak3=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
199 Peak4=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
200 Peak5=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
201 Peak6=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
202 Peak7=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
203 Peak8=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
204 Peak9=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
205 Peak10=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
206 [Other Searches Options]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
207 CAS=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
208 MW=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
209 ID=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
210 EPA=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
211 Formula=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
212 Seq Hitlist size=100
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
213 [Constraints]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
214 Library ON=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
215 Formula ON=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
216 MW ON=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
217 AnyPeaks ON=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
218 Sequentiial ON=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
219 Active MW=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
220 MINMW=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
221 MAXMW=2000
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
222 Active Name=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
223 Name Fragment=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
224 Elements Value=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
225 Elements Present=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
226 Mode Elements=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
227 Num Elements=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
228 Elements0=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
229 Elements1=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
230 Elements2=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
231 Elements3=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
232 Elements4=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
233 Elements5=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
234 Elements6=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
235 Elements7=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
236 Elements8=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
237 Elements9=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
238 Num Compare Elements=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
239 Compare Elements0=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
240 Compare Elements1=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
241 Compare Elements2=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
242 Compare Elements3=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
243 Compare Elements4=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
244 Compare Elements5=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
245 Compare Elements6=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
246 Compare Elements7=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
247 Compare Elements8=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
248 Compare Elements9=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
249 Active Peaks=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
250 Mode Peaks=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
251 Num AnyPeaks=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
252 Active OtherDB=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
253 OtherDB=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
254 Active Tags=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
255 Tags=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
256 Active Peptide Sequence=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
257 Peptide Sequence=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
258 Active Proton=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
259 Proton Mode=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
260 Proton Low=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
261 Proton Hi=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
262 Proton Exact=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
263 Active Charge=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
264 Charge Mode=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
265 Charge Low=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
266 Charge Hi=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
267 Charge Exact=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
268 Active Residue=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
269 Residue Mode=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
270 Residue Low=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
271 Residue Hi=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
272 Residue Exact=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
273 [Peptide Search Options]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
274 Cysteine Modification=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
275 Comment Fields=
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
276 Show Fields On Plot=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
277 TF qry=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
278 E Omssa=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
279 TF lib=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
280 RevImp=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
281 Weight Omssa=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
282 Weight Num Rep=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
283 Weight Qtof=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
284 Treshold=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
285 [Library Hit]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
286 Font Name=MS Shell Dlg
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
287 Font Pts=-8
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
288 Font Width=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
289 Font Esc=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
290 Font Orientation=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
291 Font Weight=400
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
292 Font IUSC=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
293 Font PCQP=654311424
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
294 Color=0 255 16711680 16777215 16777215 0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
295 Order Number=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
296 Structure Only=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
297 Library=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
298 Structure Size=50
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
299 Match=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
300 Probability=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
301 Reverse Match=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
302 Clear History=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
303 [Library Spec List]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
304 Font Name=MS Shell Dlg
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
305 Font Pts=-8
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
306 Font Width=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
307 Font Esc=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
308 Font Orientation=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
309 Font Weight=400
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
310 Font IUSC=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
311 Font PCQP=654311424
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
312 Color=0 255 16711680 16777215 16777215 0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
313 Order Number=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
314 Structure Only=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
315 Library=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
316 Structure Size=50
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
317 Match=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
318 Probability=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
319 Reverse Match=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
320 Clear History=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
321 [Library Unknown Plot]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
322 Font Name=MS Shell Dlg
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
323 Font Pts=-8
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
324 Font Width=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
325 Font Esc=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
326 Font Orientation=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
327 Font Weight=400
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
328 Font IUSC=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
329 Font PCQP=654311424
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
330 Color=0 255 16711680 0 255 16777215
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
331 Limits ON=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
332 Wrap=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
333 MW=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
334 CAS=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
335 Formula=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
336 Threshold=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
337 Structure=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
338 Width=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
339 Mass Label=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
340 Pep Label=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
341 [Library Hit Plot]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
342 Font Name=MS Shell Dlg
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
343 Font Pts=-8
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
344 Font Width=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
345 Font Esc=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
346 Font Orientation=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
347 Font Weight=400
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
348 Font IUSC=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
349 Font PCQP=654311424
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
350 Color=0 255 16711680 0 255 16777215
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
351 Limits ON=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
352 Wrap=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
353 MW=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
354 CAS=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
355 Formula=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
356 Threshold=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
357 Structure=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
358 Width=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
359 Mass Label=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
360 Pep Label=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
361 [Library SpecList Plot]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
362 Font Name=MS Shell Dlg
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
363 Font Pts=-8
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
364 Font Width=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
365 Font Esc=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
366 Font Orientation=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
367 Font Weight=400
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
368 Font IUSC=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
369 Font PCQP=654311424
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
370 Color=0 255 16711680 0 255 16777215
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
371 Limits ON=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
372 Wrap=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
373 MW=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
374 CAS=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
375 Formula=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
376 Threshold=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
377 Structure=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
378 Width=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
379 Mass Label=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
380 Pep Label=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
381 [Library Unknown Text]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
382 Font Name=MS Shell Dlg
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
383 Font Pts=-8
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
384 Font Width=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
385 Font Esc=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
386 Font Orientation=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
387 Font Weight=400
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
388 Font IUSC=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
389 Font PCQP=654311424
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
390 Color=16711680 0 255 8421376 16777215
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
391 Ten Peaks=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
392 Compound=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
393 Intensity=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
394 Synonyms=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
395 Rows=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
396 Noise=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
397 Wrap Synonyms=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
398 RI=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
399 RI All=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
400 RI Num=2
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
401 [Library Hit Text]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
402 Font Name=MS Shell Dlg
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
403 Font Pts=-8
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
404 Font Width=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
405 Font Esc=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
406 Font Orientation=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
407 Font Weight=400
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
408 Font IUSC=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
409 Font PCQP=654311424
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
410 Color=16711680 0 255 8421376 16777215
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
411 Ten Peaks=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
412 Compound=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
413 Intensity=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
414 Synonyms=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
415 Rows=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
416 Noise=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
417 Wrap Synonyms=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
418 RI=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
419 RI All=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
420 RI Num=2
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
421 [Library SpecList Text]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
422 Font Name=MS Shell Dlg
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
423 Font Pts=-8
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
424 Font Width=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
425 Font Esc=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
426 Font Orientation=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
427 Font Weight=400
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
428 Font IUSC=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
429 Font PCQP=654311424
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
430 Color=16711680 0 255 8421376 16777215
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
431 Ten Peaks=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
432 Compound=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
433 Intensity=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
434 Synonyms=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
435 Rows=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
436 Noise=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
437 Wrap Synonyms=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
438 RI=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
439 RI All=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
440 RI Num=2
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
441 [Library Compare]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
442 Font Name=MS Shell Dlg
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
443 Font Pts=-8
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
444 Font Width=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
445 Font Esc=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
446 Font Orientation=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
447 Font Weight=400
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
448 Font IUSC=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
449 Font PCQP=654311424
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
450 Color=0 255 16711680 32768 16777215
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
451 Limit ON=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
452 Threshold=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
453 Show=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
454 Show Structure=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
455 Independent Zoom=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
456 Width=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
457 [Library Histogram]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
458 Font Name=MS Shell Dlg
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
459 Font Pts=-8
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
460 Font Width=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
461 Font Esc=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
462 Font Orientation=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
463 Font Weight=400
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
464 Font IUSC=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
465 Font PCQP=654311424
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
466 Color=0 16711680 255 16777215
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
467 Discret=25
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
468 Axis=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
469 Automatic=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
470 Min=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
471 Max=1000
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
472 [Library Display]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
473 Neutral Loss=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
474 Scale=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
475 Min mz=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
476 Max mz=1000
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
477 Default Search Anchor=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
478 Search Anchor=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
479 Default Hit Anchor=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
480 Hit Anchor=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
481 Max Loss=70
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
482 mz=10
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
483 [Incremental Search]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
484 Placement_flags=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
485 Placement_show=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
486 Placement_minx=-1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
487 Placement_miny=-1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
488 Placement_maxx=-8
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
489 Placement_maxy=-30
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
490 Placement_left=50
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
491 Placement_top=50
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
492 Placement_right=1269
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
493 Placement_bottom=449
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
494 Key=10METHOXYDESERPID
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
495 Splitter=0.333054
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
496 Layout=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
497 Plot Splitter=0.5
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
498 Plot Splitter Orientation=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
499 List Tab=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
500 Spectrum Tab=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
501 Alpha=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
502 [Incremental View]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
503 Font Name=MS Shell Dlg
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
504 Font Pts=-8
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
505 Font Width=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
506 Font Esc=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
507 Font Orientation=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
508 Font Weight=400
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
509 Font IUSC=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
510 Font PCQP=654311424
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
511 Color=0 255 16711680 16777215 16777215 0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
512 Auto Display=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
513 Structure Only=50
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
514 [Incremental Plot]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
515 Font Name=MS Shell Dlg
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
516 Font Pts=-8
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
517 Font Width=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
518 Font Esc=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
519 Font Orientation=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
520 Font Weight=400
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
521 Font IUSC=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
522 Font PCQP=654311424
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
523 Color=0 255 16711680 0 255 16777215
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
524 Limits ON=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
525 Wrap=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
526 MW=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
527 CAS=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
528 Formula=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
529 Threshold=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
530 Structure=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
531 Width=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
532 Mass Label=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
533 Pep Label=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
534 [Incremental Text]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
535 Font Name=MS Shell Dlg
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
536 Font Pts=-8
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
537 Font Width=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
538 Font Esc=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
539 Font Orientation=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
540 Font Weight=400
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
541 Font IUSC=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
542 Font PCQP=654311424
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
543 Color=16711680 0 255 8421376 16777215
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
544 Ten Peaks=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
545 Compound=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
546 Intensity=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
547 Synonyms=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
548 Rows=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
549 Noise=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
550 Wrap Synonyms=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
551 RI=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
552 RI All=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
553 RI Num=2
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
554 [Other Search]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
555 Placement_flags=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
556 Placement_show=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
557 Placement_minx=-1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
558 Placement_miny=-1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
559 Placement_maxx=-8
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
560 Placement_maxy=-30
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
561 Placement_left=25
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
562 Placement_top=25
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
563 Placement_right=1244
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
564 Placement_bottom=424
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
565 Splitter=0.332215
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
566 Layout=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
567 Plot Splitter=0.5
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
568 Plot Splitter Orientation=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
569 List Tab=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
570 Spectrum Tab=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
571 Replicates=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
572 Search Mode=2
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
573 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
574 [Other Hit]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
575 Font Name=MS Shell Dlg
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
576 Font Pts=-8
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
577 Font Width=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
578 Font Esc=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
579 Font Orientation=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
580 Font Weight=400
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
581 Font IUSC=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
582 Font PCQP=654311424
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
583 Color=0 255 16711680 16777215 16777215 0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
584 Order Number=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
585 Structure Only=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
586 Library=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
587 Structure Size=50
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
588 Match=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
589 Probability=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
590 Reverse Match=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
591 Clear History=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
592 [Other Plot]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
593 Font Name=MS Shell Dlg
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
594 Font Pts=-8
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
595 Font Width=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
596 Font Esc=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
597 Font Orientation=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
598 Font Weight=400
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
599 Font IUSC=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
600 Font PCQP=654311424
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
601 Color=0 255 16711680 0 255 16777215
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
602 Limits ON=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
603 Wrap=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
604 MW=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
605 CAS=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
606 Formula=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
607 Threshold=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
608 Structure=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
609 Width=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
610 Mass Label=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
611 Pep Label=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
612 [Other Text]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
613 Font Name=MS Shell Dlg
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
614 Font Pts=-8
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
615 Font Width=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
616 Font Esc=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
617 Font Orientation=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
618 Font Weight=400
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
619 Font IUSC=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
620 Font PCQP=654311424
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
621 Color=16711680 0 255 8421376 16777215
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
622 Ten Peaks=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
623 Compound=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
624 Intensity=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
625 Synonyms=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
626 Rows=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
627 Noise=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
628 Wrap Synonyms=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
629 RI=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
630 RI All=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
631 RI Num=2
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
632 [Compare]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
633 Placement_flags=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
634 Placement_show=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
635 Placement_minx=-1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
636 Placement_miny=-1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
637 Placement_maxx=-8
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
638 Placement_maxy=-30
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
639 Placement_left=75
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
640 Placement_top=75
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
641 Placement_right=1294
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
642 Placement_bottom=474
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
643 Splitter=0.244898 0.244898
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
644 Tab=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
645 [Compare Plot]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
646 Font Name=MS Shell Dlg
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
647 Font Pts=-8
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
648 Font Width=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
649 Font Esc=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
650 Font Orientation=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
651 Font Weight=400
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
652 Font IUSC=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
653 Font PCQP=654311424
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
654 Color=0 255 16711680 0 255 16777215
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
655 Limits ON=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
656 Wrap=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
657 MW=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
658 CAS=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
659 Formula=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
660 Threshold=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
661 Structure=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
662 Width=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
663 Mass Label=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
664 Pep Label=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
665 [Compare Result]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
666 Font Name=MS Shell Dlg
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
667 Font Pts=-8
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
668 Font Width=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
669 Font Esc=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
670 Font Orientation=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
671 Font Weight=400
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
672 Font IUSC=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
673 Font PCQP=654311424
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
674 Color=0 255 16711680 32768 16777215
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
675 Limit ON=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
676 Threshold=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
677 Show=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
678 Show Structure=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
679 Independent Zoom=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
680 Width=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
681 [Compare List]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
682 Font Name=MS Shell Dlg
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
683 Font Pts=-8
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
684 Font Width=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
685 Font Esc=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
686 Font Orientation=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
687 Font Weight=400
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
688 Font IUSC=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
689 Font PCQP=654311424
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
690 Color=32768 0 255 16711680 16777215 0 255
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
691 Names=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
692 No Structure=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
693 Limits ON=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
694 Threshold=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
695 Spectra on Page=3
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
696 Overwrite=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
697 Insert=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
698 Hits=3
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
699 Wrap=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
700 MW=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
701 CAS=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
702 Formula=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
703 Width=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
704 Mass Label=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
705 Pep Label=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
706 [Compare Display]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
707 Neutral Loss=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
708 Scale=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
709 Min mz=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
710 Max mz=1000
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
711 Default Search Anchor=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
712 Search Anchor=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
713 Default Hit Anchor=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
714 Hit Anchor=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
715 Max Loss=70
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
716 mz=10
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
717 [SpecList]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
718 Placement_flags=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
719 Placement_show=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
720 Placement_minx=-1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
721 Placement_miny=-1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
722 Placement_maxx=-8
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
723 Placement_maxy=-30
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
724 Placement_left=100
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
725 Placement_top=100
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
726 Placement_right=1319
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
727 Placement_bottom=499
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
728 Splitter=0.333054
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
729 Layout=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
730 Plot Splitter=0.5
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
731 Plot Splitter Orientation=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
732 List Tab=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
733 Spectrum Tab=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
734 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
735 [SpecList Hit]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
736 Font Name=MS Shell Dlg
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
737 Font Pts=-8
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
738 Font Width=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
739 Font Esc=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
740 Font Orientation=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
741 Font Weight=400
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
742 Font IUSC=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
743 Font PCQP=654311424
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
744 Color=0 255 16711680 16777215 16777215 0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
745 Order Number=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
746 Structure Only=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
747 Library=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
748 Structure Size=50
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
749 Match=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
750 Probability=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
751 Reverse Match=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
752 Clear History=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
753 [SpecList Plot]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
754 Font Name=MS Shell Dlg
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
755 Font Pts=-8
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
756 Font Width=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
757 Font Esc=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
758 Font Orientation=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
759 Font Weight=400
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
760 Font IUSC=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
761 Font PCQP=654311424
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
762 Color=0 255 16711680 0 255 16777215
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
763 Limits ON=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
764 Wrap=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
765 MW=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
766 CAS=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
767 Formula=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
768 Threshold=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
769 Structure=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
770 Width=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
771 Mass Label=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
772 Pep Label=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
773 [SpecList Text]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
774 Font Name=MS Shell Dlg
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
775 Font Pts=-8
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
776 Font Width=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
777 Font Esc=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
778 Font Orientation=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
779 Font Weight=400
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
780 Font IUSC=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
781 Font PCQP=654311424
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
782 Color=16711680 0 255 8421376 16777215
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
783 Ten Peaks=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
784 Compound=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
785 Intensity=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
786 Synonyms=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
787 Rows=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
788 Noise=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
789 Wrap Synonyms=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
790 RI=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
791 RI All=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
792 RI Num=2
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
793 [BAR-Bar0]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
794 BarID=59419
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
795 Bars=5
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
796 Bar#0=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
797 Bar#1=59647
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
798 Bar#2=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
799 Bar#3=59392
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
800 Bar#4=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
801 [BAR-Bar1]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
802 BarID=59393
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
803 MRUWidth=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
804 [BAR-Bar2]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
805 BarID=59647
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
806 MRUWidth=288
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
807 Docking=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
808 MRUDockID=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
809 MRUDockLeftPos=-1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
810 MRUDockTopPos=-1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
811 MRUDockRightPos=1599
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
812 MRUDockBottomPos=28
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
813 MRUFloatStyle=8196
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
814 MRUFloatXPos=-2147483648
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
815 MRUFloatYPos=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
816 [BAR-Bar3]
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
817 BarID=59392
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
818 YPos=28
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
819 MRUWidth=276
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
820 Docking=1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
821 MRUDockID=0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
822 MRUDockLeftPos=-1
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
823 MRUDockTopPos=28
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
824 MRUDockRightPos=294
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
825 MRUDockBottomPos=61
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
826 MRUFloatStyle=8196
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
827 MRUFloatXPos=-2147483648
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
828 MRUFloatYPos=0</configfile>
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
829
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
830 </configfiles>
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
831
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
832 <outputs>
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
833 <data name="outputFile" format="tabular" label="${tool.name} on ${on_string} - NIST library matches (TSV)"/>
3
pieter.lukasse@wur.nl
parents: 2
diff changeset
834 <data name="outputFileFinal" format="tabular" label="${tool.name} on ${on_string} - NIST library matches (TSV)"/>
0
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
835 <data name="outputLog" format="txt" label="${tool.name} on ${on_string} - LOG" hidden="True"/>
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
836 <data name="htmlReportFile" format="html" label="${tool.name} on ${on_string} - NIST matches report (HTML)"/>
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
837 </outputs>
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
838 <tests>
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
839 <test>
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
840 </test>
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
841 </tests>
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
842 <help>
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
843
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
844 .. class:: infomark
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
845
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
846 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
847 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
848
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
849 .. image:: $PATH_TO_IMAGES/NIST_mssearch_screenshot.png
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
850
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
851
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
852 .. class:: infomark
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
853
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
854 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
855 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
856
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
857 *References*
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
858
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
859 NIST Mass Spectral Search Program (Version 2.2)
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 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
862
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
863
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
864 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
865 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
866
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
867 </help>
cce6989ed423 new NIST wrapper demo tools
pieter.lukasse@wur.nl
parents:
diff changeset
868 </tool>