Mercurial > repos > iuc > mzmine_batch
annotate test-data/test_small.xml @ 0:02e802817d48 draft
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
author | iuc |
---|---|
date | Sat, 21 Oct 2023 10:29:31 +0000 |
parents | |
children |
rev | line source |
---|---|
0
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
1 <?xml version="1.0" encoding="UTF-8"?><batch mzmine_version="3.5.5"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
2 <batchstep method="io.github.mzmine.modules.io.import_rawdata_all.AllSpectralDataImportModule" parameter_version="1"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
3 <parameter name="File names"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
4 <file>/tmp/mzminetest/DOM_a.mzML</file> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
5 <file>/tmp/mzminetest/DOM_b.mzXML</file> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
6 </parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
7 <parameter name="Advanced import" selected="false"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
8 <parameter name="Scan filters" selected="false"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
9 <parameter name="Scan number"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
10 <parameter name="Base Filtering Integer"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
11 <parameter name="Retention time"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
12 <parameter name="Mobility"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
13 <parameter name="MS level filter" selected="All MS levels">1</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
14 <parameter name="Scan definition"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
15 <parameter name="Polarity">Any</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
16 <parameter name="Spectrum type">ANY</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
17 </parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
18 <parameter name="Crop MS1 m/z" selected="false"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
19 <parameter name="MS1 detector (Advanced)" selected="false" selected_item="Centroid"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
20 <module name="Factor of lowest signal"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
21 <parameter name="Noise factor">3.0</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
22 </module> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
23 <module name="Centroid"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
24 <parameter name="Noise level">3000.0</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
25 <parameter name="Detect isotope signals below noise level" selected="false"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
26 <parameter name="Chemical elements">H,C,N,O,S</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
27 <parameter name="m/z tolerance"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
28 <absolutetolerance>0.0015</absolutetolerance> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
29 <ppmtolerance>3.0</ppmtolerance> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
30 </parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
31 <parameter name="Maximum charge of isotope m/z">2</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
32 </parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
33 </module> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
34 <module name="Exact mass"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
35 <parameter name="Noise level">1000.0</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
36 <parameter name="Detect isotope signals below noise level" selected="false"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
37 <parameter name="Chemical elements">H,C,N,O,S</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
38 <parameter name="m/z tolerance"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
39 <absolutetolerance>0.0015</absolutetolerance> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
40 <ppmtolerance>3.0</ppmtolerance> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
41 </parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
42 <parameter name="Maximum charge of isotope m/z">2</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
43 </parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
44 </module> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
45 <module name="Local maxima"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
46 <parameter name="Noise level"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
47 </module> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
48 <module name="Recursive threshold"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
49 <parameter name="Noise level"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
50 <parameter name="Min m/z peak width"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
51 <parameter name="Max m/z peak width"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
52 </module> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
53 <module name="Wavelet transform"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
54 <parameter name="Noise level"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
55 <parameter name="Scale level"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
56 <parameter name="Wavelet window size (%)"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
57 </module> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
58 <module name="Auto"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
59 <parameter name="Noise level">1000.0</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
60 <parameter name="Detect isotope signals below noise level" selected="false"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
61 <parameter name="Chemical elements">H,C,N,O,S</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
62 <parameter name="m/z tolerance"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
63 <absolutetolerance>0.0015</absolutetolerance> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
64 <ppmtolerance>3.0</ppmtolerance> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
65 </parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
66 <parameter name="Maximum charge of isotope m/z">2</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
67 </parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
68 </module> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
69 </parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
70 <parameter name="MS2 detector (Advanced)" selected="false" selected_item="Centroid"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
71 <module name="Factor of lowest signal"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
72 <parameter name="Noise factor">3.0</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
73 </module> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
74 <module name="Centroid"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
75 <parameter name="Noise level">3000.0</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
76 <parameter name="Detect isotope signals below noise level" selected="false"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
77 <parameter name="Chemical elements">H,C,N,O,S</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
78 <parameter name="m/z tolerance"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
79 <absolutetolerance>0.0015</absolutetolerance> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
80 <ppmtolerance>3.0</ppmtolerance> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
81 </parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
82 <parameter name="Maximum charge of isotope m/z">2</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
83 </parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
84 </module> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
85 <module name="Exact mass"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
86 <parameter name="Noise level">1000.0</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
87 <parameter name="Detect isotope signals below noise level" selected="false"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
88 <parameter name="Chemical elements">H,C,N,O,S</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
89 <parameter name="m/z tolerance"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
90 <absolutetolerance>0.0015</absolutetolerance> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
91 <ppmtolerance>3.0</ppmtolerance> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
92 </parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
93 <parameter name="Maximum charge of isotope m/z">2</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
94 </parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
95 </module> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
96 <module name="Local maxima"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
97 <parameter name="Noise level"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
98 </module> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
99 <module name="Recursive threshold"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
100 <parameter name="Noise level"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
101 <parameter name="Min m/z peak width"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
102 <parameter name="Max m/z peak width"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
103 </module> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
104 <module name="Wavelet transform"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
105 <parameter name="Noise level"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
106 <parameter name="Scale level"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
107 <parameter name="Wavelet window size (%)"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
108 </module> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
109 <module name="Auto"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
110 <parameter name="Noise level">1000.0</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
111 <parameter name="Detect isotope signals below noise level" selected="false"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
112 <parameter name="Chemical elements">H,C,N,O,S</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
113 <parameter name="m/z tolerance"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
114 <absolutetolerance>0.0015</absolutetolerance> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
115 <ppmtolerance>3.0</ppmtolerance> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
116 </parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
117 <parameter name="Maximum charge of isotope m/z">2</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
118 </parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
119 </module> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
120 </parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
121 <parameter name="Denormalize fragment scans (traps)">false</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
122 </parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
123 <parameter name="Spectral library files"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
124 <file>/tmp/mzminetest/GNPS-FAULKNERLEGACY.json</file> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
125 <!--<file>D:\Data\lib\HMDB.mgf</file>--> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
126 </parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
127 </batchstep> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
128 <batchstep method="io.github.mzmine.modules.dataprocessing.featdet_massdetection.MassDetectionModule" parameter_version="1"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
129 <parameter name="Raw data files" type="BATCH_LAST_FILES"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
130 <parameter name="Scan filters" selected="true"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
131 <parameter name="Scan number"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
132 <parameter name="Base Filtering Integer"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
133 <parameter name="Retention time"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
134 <parameter name="Mobility"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
135 <parameter name="MS level filter" selected="MS1, level = 1">1</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
136 <parameter name="Scan definition"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
137 <parameter name="Polarity">Any</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
138 <parameter name="Spectrum type">ANY</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
139 </parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
140 <parameter name="Scan types (IMS)">All scan types</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
141 <parameter name="Mass detector" selected_item="Auto"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
142 <module name="Factor of lowest signal"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
143 <parameter name="Noise factor">3.0</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
144 </module> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
145 <module name="Centroid"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
146 <parameter name="Noise level">3000.0</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
147 <parameter name="Detect isotope signals below noise level" selected="false"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
148 <parameter name="Chemical elements">H,C,N,O,S</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
149 <parameter name="m/z tolerance"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
150 <absolutetolerance>0.0015</absolutetolerance> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
151 <ppmtolerance>3.0</ppmtolerance> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
152 </parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
153 <parameter name="Maximum charge of isotope m/z">2</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
154 </parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
155 </module> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
156 <module name="Exact mass"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
157 <parameter name="Noise level">1000.0</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
158 <parameter name="Detect isotope signals below noise level" selected="false"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
159 <parameter name="Chemical elements">H,C,N,O,S</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
160 <parameter name="m/z tolerance"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
161 <absolutetolerance>0.0015</absolutetolerance> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
162 <ppmtolerance>3.0</ppmtolerance> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
163 </parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
164 <parameter name="Maximum charge of isotope m/z">2</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
165 </parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
166 </module> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
167 <module name="Local maxima"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
168 <parameter name="Noise level"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
169 </module> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
170 <module name="Recursive threshold"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
171 <parameter name="Noise level"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
172 <parameter name="Min m/z peak width"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
173 <parameter name="Max m/z peak width"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
174 </module> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
175 <module name="Wavelet transform"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
176 <parameter name="Noise level"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
177 <parameter name="Scale level"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
178 <parameter name="Wavelet window size (%)"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
179 </module> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
180 <module name="Auto"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
181 <parameter name="Noise level">30000.0</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
182 <parameter name="Detect isotope signals below noise level" selected="false"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
183 <parameter name="Chemical elements">H,C,N,O,S</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
184 <parameter name="m/z tolerance"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
185 <absolutetolerance>0.0015</absolutetolerance> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
186 <ppmtolerance>3.0</ppmtolerance> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
187 </parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
188 <parameter name="Maximum charge of isotope m/z">2</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
189 </parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
190 </module> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
191 </parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
192 <parameter name="Denormalize fragment scans (traps)">false</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
193 <parameter name="Output netCDF filename (optional)" selected="false"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
194 </batchstep> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
195 <batchstep method="io.github.mzmine.modules.dataprocessing.featdet_massdetection.MassDetectionModule" parameter_version="1"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
196 <parameter name="Raw data files" type="BATCH_LAST_FILES"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
197 <parameter name="Scan filters" selected="true"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
198 <parameter name="Scan number"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
199 <parameter name="Base Filtering Integer"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
200 <parameter name="Retention time"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
201 <parameter name="Mobility"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
202 <parameter name="MS level filter" selected="MSn, level ≥ 2">3</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
203 <parameter name="Scan definition"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
204 <parameter name="Polarity">Any</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
205 <parameter name="Spectrum type">ANY</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
206 </parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
207 <parameter name="Scan types (IMS)">All scan types</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
208 <parameter name="Mass detector" selected_item="Auto"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
209 <module name="Factor of lowest signal"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
210 <parameter name="Noise factor">3.0</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
211 </module> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
212 <module name="Centroid"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
213 <parameter name="Noise level">3000.0</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
214 <parameter name="Detect isotope signals below noise level" selected="false"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
215 <parameter name="Chemical elements">H,C,N,O,S</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
216 <parameter name="m/z tolerance"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
217 <absolutetolerance>0.0015</absolutetolerance> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
218 <ppmtolerance>3.0</ppmtolerance> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
219 </parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
220 <parameter name="Maximum charge of isotope m/z">2</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
221 </parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
222 </module> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
223 <module name="Exact mass"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
224 <parameter name="Noise level">1000.0</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
225 <parameter name="Detect isotope signals below noise level" selected="false"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
226 <parameter name="Chemical elements">H,C,N,O,S</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
227 <parameter name="m/z tolerance"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
228 <absolutetolerance>0.0015</absolutetolerance> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
229 <ppmtolerance>3.0</ppmtolerance> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
230 </parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
231 <parameter name="Maximum charge of isotope m/z">2</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
232 </parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
233 </module> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
234 <module name="Local maxima"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
235 <parameter name="Noise level"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
236 </module> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
237 <module name="Recursive threshold"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
238 <parameter name="Noise level"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
239 <parameter name="Min m/z peak width"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
240 <parameter name="Max m/z peak width"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
241 </module> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
242 <module name="Wavelet transform"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
243 <parameter name="Noise level"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
244 <parameter name="Scale level"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
245 <parameter name="Wavelet window size (%)"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
246 </module> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
247 <module name="Auto"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
248 <parameter name="Noise level">3000.0</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
249 <parameter name="Detect isotope signals below noise level" selected="false"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
250 <parameter name="Chemical elements">H,C,N,O,S</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
251 <parameter name="m/z tolerance"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
252 <absolutetolerance>0.0015</absolutetolerance> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
253 <ppmtolerance>3.0</ppmtolerance> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
254 </parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
255 <parameter name="Maximum charge of isotope m/z">2</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
256 </parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
257 </module> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
258 </parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
259 <parameter name="Denormalize fragment scans (traps)">false</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
260 <parameter name="Output netCDF filename (optional)" selected="false"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
261 </batchstep> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
262 <batchstep method="io.github.mzmine.modules.dataprocessing.featdet_adapchromatogrambuilder.ModularADAPChromatogramBuilderModule" parameter_version="1"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
263 <parameter name="Raw data files" type="BATCH_LAST_FILES"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
264 <parameter name="Scan filters" selected="true"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
265 <parameter name="Scan number"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
266 <parameter name="Base Filtering Integer"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
267 <parameter name="Retention time"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
268 <min>0.5</min> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
269 <max>10.0</max> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
270 </parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
271 <parameter name="Mobility"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
272 <parameter name="MS level filter" selected="MS1, level = 1">1</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
273 <parameter name="Scan definition"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
274 <parameter name="Polarity">Any</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
275 <parameter name="Spectrum type">ANY</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
276 </parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
277 <parameter name="Minimum consecutive scans">5</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
278 <parameter name="Minimum intensity for consecutive scans">300000.0</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
279 <parameter name="Minimum absolute height">500000.0</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
280 <parameter name="m/z tolerance (scan-to-scan)"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
281 <absolutetolerance>0.002</absolutetolerance> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
282 <ppmtolerance>10.0</ppmtolerance> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
283 </parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
284 <parameter name="Suffix">eics</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
285 <parameter name="Allow single scan chromatograms"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
286 </batchstep> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
287 <batchstep method="io.github.mzmine.modules.dataprocessing.featdet_chromatogramdeconvolution.minimumsearch.MinimumSearchFeatureResolverModule" parameter_version="2"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
288 <parameter name="Feature lists" type="BATCH_LAST_FEATURELISTS"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
289 <parameter name="Suffix">r</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
290 <parameter name="Original feature list">KEEP</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
291 <parameter name="MS/MS scan pairing" selected="true"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
292 <parameter name="MS1 to MS2 precursor tolerance (m/z)"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
293 <absolutetolerance>0.01</absolutetolerance> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
294 <ppmtolerance>10.0</ppmtolerance> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
295 </parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
296 <parameter name="Retention time filter" selected="Use feature edges" unit="MINUTES">0.05</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
297 <parameter name="Minimum relative feature height" selected="true">0.25</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
298 <parameter name="Minimum required signals" selected="true">1</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
299 <parameter name="Limit by ion mobility edges">true</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
300 <parameter name="Merge MS/MS spectra (TIMS)">false</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
301 <parameter name="Minimum signal intensity (absolute, TIMS)" selected="false">6000.0</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
302 <parameter name="Minimum signal intensity (relative, TIMS)" selected="false">0.01</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
303 </parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
304 <parameter name="Dimension">Retention time</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
305 <parameter name="Chromatographic threshold">0.8420000000000001</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
306 <parameter name="Minimum search range RT/Mobility (absolute)">0.05</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
307 <parameter name="Minimum relative height">0.0</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
308 <parameter name="Minimum absolute height">500000.0</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
309 <parameter name="Min ratio of peak top/edge">2.0</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
310 <parameter name="Peak duration range (min/mobility)"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
311 <min>0.0</min> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
312 <max>1.501</max> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
313 </parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
314 <parameter name="Minimum scans (data points)">5</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
315 </batchstep> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
316 <batchstep method="io.github.mzmine.modules.dataprocessing.align_join.JoinAlignerModule" parameter_version="1"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
317 <parameter name="Feature lists" type="BATCH_LAST_FEATURELISTS"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
318 <parameter name="Feature list name">Aligned feature list</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
319 <parameter name="m/z tolerance (sample-to-sample)"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
320 <absolutetolerance>0.0015</absolutetolerance> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
321 <ppmtolerance>5.0</ppmtolerance> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
322 </parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
323 <parameter name="Weight for m/z">3.0</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
324 <parameter name="Retention time tolerance" unit="MINUTES">0.1</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
325 <parameter name="Weight for RT">1.0</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
326 <parameter name="Mobility tolerance" selected="false">1.0</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
327 <parameter name="Mobility weight">0.0</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
328 <parameter name="Require same charge state">false</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
329 <parameter name="Require same ID">false</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
330 <parameter name="Compare isotope pattern" selected="false"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
331 <parameter name="Isotope m/z tolerance"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
332 <absolutetolerance>0.001</absolutetolerance> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
333 <ppmtolerance>5.0</ppmtolerance> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
334 </parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
335 <parameter name="Minimum absolute intensity">0.0</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
336 <parameter name="Minimum score">0.0</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
337 </parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
338 <parameter name="Compare spectra similarity" selected="false"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
339 <parameter name="Spectral m/z tolerance"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
340 <absolutetolerance>0.001</absolutetolerance> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
341 <ppmtolerance>10.0</ppmtolerance> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
342 </parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
343 <parameter name="MS level">2</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
344 <parameter name="Compare spectra similarity" selected_item="Weighted cosine similarity"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
345 <module name="Weighted cosine similarity"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
346 <parameter name="Weights">MassBank (mz^2 * I^0.5)</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
347 <parameter name="Minimum cos similarity">0.65</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
348 <parameter name="Handle unmatched signals">KEEP ALL AND MATCH TO ZERO</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
349 </module> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
350 <module name="Composite cosine identity (e.g., GC-EI-MS; similar to NIST search)"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
351 <parameter name="Weights">MassBank (mz^2 * I^0.5)</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
352 <parameter name="Minimum cos similarity">0.7</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
353 <parameter name="Handle unmatched signals">KEEP ALL AND MATCH TO ZERO</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
354 </module> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
355 </parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
356 </parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
357 <parameter name="Original feature list">KEEP</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
358 </batchstep> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
359 <batchstep method="io.github.mzmine.modules.dataprocessing.group_metacorrelate.corrgrouping.CorrelateGroupingModule" parameter_version="2"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
360 <parameter name="Feature lists" type="BATCH_LAST_FEATURELISTS"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
361 <parameter name="RT tolerance" unit="MINUTES">0.055000003</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
362 <parameter name="Minimum feature height">0.0</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
363 <parameter name="Intensity threshold for correlation">30000.0</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
364 <parameter name="Min samples filter"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
365 <parameter name="Min samples in all"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
366 <abs>2</abs> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
367 <rel>0.0</rel> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
368 </parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
369 <parameter name="Min samples in group"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
370 <abs>0</abs> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
371 <rel>0.0</rel> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
372 </parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
373 <parameter name="Min %-intensity overlap">0.6</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
374 <parameter name="Exclude gap-filled features">true</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
375 </parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
376 <parameter name="Feature shape correlation" selected="true"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
377 <parameter name="Min data points">5</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
378 <parameter name="Min data points on edge">2</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
379 <parameter name="Measure">PEARSON</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
380 <parameter name="Min feature shape correlation">0.85</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
381 <parameter name="Min total correlation" selected="false">0.5</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
382 </parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
383 <parameter name="Feature height correlation" selected="true"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
384 <parameter name="Minimum samples">2</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
385 <parameter name="Measure">PEARSON</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
386 <parameter name="Min correlation">0.7</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
387 </parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
388 <parameter name="Suffix (or auto)" selected="false"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
389 </batchstep> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
390 <batchstep method="io.github.mzmine.modules.dataprocessing.id_ion_identity_networking.ionidnetworking.IonNetworkingModule" parameter_version="1"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
391 <parameter name="Feature lists" type="BATCH_LAST_FEATURELISTS"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
392 <parameter name="m/z tolerance (intra-sample)"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
393 <absolutetolerance>0.0015</absolutetolerance> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
394 <ppmtolerance>3.0</ppmtolerance> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
395 </parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
396 <parameter name="Check">ALL FEATURES</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
397 <parameter name="Min height">0.0</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
398 <parameter name="Ion identity library"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
399 <parameter name="MS mode">POSITIVE</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
400 <parameter name="Maximum charge">2</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
401 <parameter name="Maximum molecules/cluster">2</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
402 <parameter name="Adducts"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
403 <adduct_type selected="false"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
404 <subpart charge="-1" mass_difference="-1.007276" mol_formula="H" name="H" type="ADDUCT"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
405 </adduct_type> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
406 <adduct_type selected="false"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
407 <subpart charge="1" mass_difference="-5.4858E-4" mol_formula="" name="e" type="ADDUCT"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
408 </adduct_type> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
409 <adduct_type selected="true"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
410 <subpart charge="1" mass_difference="1.007276" mol_formula="H" name="H" type="ADDUCT"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
411 </adduct_type> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
412 <adduct_type selected="true"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
413 <subpart charge="1" mass_difference="22.989218" mol_formula="Na" name="Na" type="ADDUCT"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
414 </adduct_type> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
415 <adduct_type selected="true"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
416 <subpart charge="1" mass_difference="38.963158" mol_formula="K" name="K" type="ADDUCT"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
417 </adduct_type> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
418 <adduct_type selected="true"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
419 <subpart charge="1" mass_difference="18.033823" mol_formula="NH4" name="NH4" type="ADDUCT"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
420 </adduct_type> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
421 <adduct_type selected="false"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
422 <subpart charge="1" mass_difference="-5.4858E-4" mol_formula="" name="e" type="ADDUCT"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
423 <subpart charge="1" mass_difference="-5.4858E-4" mol_formula="" name="e" type="ADDUCT"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
424 </adduct_type> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
425 <adduct_type selected="true"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
426 <subpart charge="1" mass_difference="1.007276" mol_formula="H" name="H" type="ADDUCT"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
427 <subpart charge="1" mass_difference="1.007276" mol_formula="H" name="H" type="ADDUCT"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
428 </adduct_type> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
429 <adduct_type selected="false"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
430 <subpart charge="2" mass_difference="39.96149382" mol_formula="Ca" name="Ca" type="ADDUCT"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
431 </adduct_type> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
432 <adduct_type selected="false"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
433 <subpart charge="2" mass_difference="55.93384" mol_formula="Fe" name="Fe" type="ADDUCT"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
434 </adduct_type> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
435 <adduct_type selected="false"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
436 <subpart charge="2" mass_difference="47.96953482" mol_formula="Mg" name="Mg" type="ADDUCT"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
437 </adduct_type> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
438 <adduct_type selected="false"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
439 <subpart charge="1" mass_difference="1.007276" mol_formula="H" name="H" type="ADDUCT"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
440 <subpart charge="1" mass_difference="22.989218" mol_formula="Na" name="Na" type="ADDUCT"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
441 </adduct_type> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
442 <adduct_type selected="false"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
443 <subpart charge="1" mass_difference="1.007276" mol_formula="H" name="H" type="ADDUCT"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
444 <subpart charge="1" mass_difference="18.033823" mol_formula="NH4" name="NH4" type="ADDUCT"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
445 </adduct_type> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
446 <adduct_type selected="false"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
447 <subpart charge="1" mass_difference="1.007276" mol_formula="H" name="H" type="ADDUCT"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
448 <subpart charge="1" mass_difference="38.963158" mol_formula="K" name="K" type="ADDUCT"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
449 </adduct_type> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
450 <adduct_type selected="true"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
451 <subpart charge="-1" mass_difference="-1.007276" mol_formula="H" name="H" type="ADDUCT"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
452 <subpart charge="1" mass_difference="22.989218" mol_formula="Na" name="Na" type="ADDUCT"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
453 <subpart charge="1" mass_difference="22.989218" mol_formula="Na" name="Na" type="ADDUCT"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
454 </adduct_type> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
455 <adduct_type selected="false"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
456 <subpart charge="2" mass_difference="39.96149382" mol_formula="Ca" name="Ca" type="ADDUCT"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
457 <subpart charge="-1" mass_difference="-1.007276" mol_formula="H" name="H" type="ADDUCT"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
458 </adduct_type> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
459 <adduct_type selected="false"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
460 <subpart charge="2" mass_difference="55.93384" mol_formula="Fe" name="Fe" type="ADDUCT"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
461 <subpart charge="-1" mass_difference="-1.007276" mol_formula="H" name="H" type="ADDUCT"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
462 </adduct_type> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
463 <adduct_type selected="false"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
464 <subpart charge="1" mass_difference="0.0" mol_formula="" name="e" type="ADDUCT"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
465 </adduct_type> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
466 <adduct_type selected="false"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
467 <subpart charge="-1" mass_difference="-1.007276" mol_formula="H" name="H" type="ADDUCT"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
468 <subpart charge="2" mass_difference="47.96953482" mol_formula="Mg" name="Mg" type="ADDUCT"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
469 </adduct_type> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
470 <modification_type selected="true"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
471 <subpart charge="0" mass_difference="-18.010565" mol_formula="H2O" name="H2O" type="NEUTRAL_LOSS"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
472 </modification_type> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
473 <modification_type selected="true"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
474 <subpart charge="0" mass_difference="-18.010565" mol_formula="H2O" name="H2O" type="NEUTRAL_LOSS"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
475 <subpart charge="0" mass_difference="-18.010565" mol_formula="H2O" name="H2O" type="NEUTRAL_LOSS"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
476 </modification_type> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
477 <modification_type selected="false"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
478 <subpart charge="0" mass_difference="-18.010565" mol_formula="H2O" name="H2O" type="NEUTRAL_LOSS"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
479 <subpart charge="0" mass_difference="-18.010565" mol_formula="H2O" name="H2O" type="NEUTRAL_LOSS"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
480 <subpart charge="0" mass_difference="-18.010565" mol_formula="H2O" name="H2O" type="NEUTRAL_LOSS"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
481 </modification_type> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
482 <modification_type selected="false"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
483 <subpart charge="0" mass_difference="-18.010565" mol_formula="H2O" name="H2O" type="NEUTRAL_LOSS"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
484 <subpart charge="0" mass_difference="-18.010565" mol_formula="H2O" name="H2O" type="NEUTRAL_LOSS"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
485 <subpart charge="0" mass_difference="-18.010565" mol_formula="H2O" name="H2O" type="NEUTRAL_LOSS"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
486 <subpart charge="0" mass_difference="-18.010565" mol_formula="H2O" name="H2O" type="NEUTRAL_LOSS"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
487 </modification_type> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
488 <modification_type selected="false"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
489 <subpart charge="0" mass_difference="-18.010565" mol_formula="H2O" name="H2O" type="NEUTRAL_LOSS"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
490 <subpart charge="0" mass_difference="-18.010565" mol_formula="H2O" name="H2O" type="NEUTRAL_LOSS"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
491 <subpart charge="0" mass_difference="-18.010565" mol_formula="H2O" name="H2O" type="NEUTRAL_LOSS"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
492 <subpart charge="0" mass_difference="-18.010565" mol_formula="H2O" name="H2O" type="NEUTRAL_LOSS"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
493 <subpart charge="0" mass_difference="-18.010565" mol_formula="H2O" name="H2O" type="NEUTRAL_LOSS"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
494 </modification_type> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
495 <modification_type selected="false"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
496 <subpart charge="0" mass_difference="-17.026549" mol_formula="NH3" name="NH3" type="NEUTRAL_LOSS"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
497 </modification_type> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
498 <modification_type selected="false"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
499 <subpart charge="0" mass_difference="15.99491462" mol_formula="O" name="O" type="CLUSTER"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
500 </modification_type> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
501 <modification_type selected="false"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
502 <subpart charge="0" mass_difference="-27.994915" mol_formula="CO" name="CO" type="NEUTRAL_LOSS"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
503 </modification_type> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
504 <modification_type selected="false"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
505 <subpart charge="0" mass_difference="-43.989829" mol_formula="CO2" name="CO2" type="NEUTRAL_LOSS"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
506 </modification_type> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
507 <modification_type selected="false"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
508 <subpart charge="0" mass_difference="-28.031301" mol_formula="C2H4" name="C2H4" type="NEUTRAL_LOSS"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
509 </modification_type> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
510 <modification_type selected="false"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
511 <subpart charge="0" mass_difference="46.005479" mol_formula="CHOOH" name="HFA" type="CLUSTER"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
512 </modification_type> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
513 <modification_type selected="false"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
514 <subpart charge="0" mass_difference="60.021129" mol_formula="CH3COOH" name="HAc" type="CLUSTER"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
515 </modification_type> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
516 <modification_type selected="false"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
517 <subpart charge="0" mass_difference="32.026215" mol_formula="CH3OH" name="MeOH" type="CLUSTER"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
518 </modification_type> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
519 <modification_type selected="false"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
520 <subpart charge="0" mass_difference="41.026549" mol_formula="CH3CN" name="ACN" type="CLUSTER"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
521 </modification_type> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
522 <modification_type selected="false"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
523 <subpart charge="0" mass_difference="60.058064" mol_formula="C3H8O" name="IsoProp" type="CLUSTER"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
524 </modification_type> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
525 </parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
526 </parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
527 <parameter name="Annotation refinement" selected="true"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
528 <parameter name="Minimum size" selected="false">3</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
529 <parameter name="Delete small networks without major ion">true</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
530 <parameter name="Delete smaller networks: Link threshold" selected="true">4</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
531 <parameter name="Delete networks without monomer">true</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
532 <parameter name="Delete rows witout ion id">false</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
533 </parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
534 </batchstep> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
535 <batchstep method="io.github.mzmine.modules.dataprocessing.id_spectral_library_match.SpectralLibrarySearchModule" parameter_version="2"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
536 <parameter name="Feature lists" type="BATCH_LAST_FEATURELISTS"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
537 <parameter name="Spectral libraries" type="ALL_IMPORTED"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
538 <parameter name="Scans for matching">MS level ≥ 2 (merged)</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
539 <parameter name="Precursor m/z tolerance"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
540 <absolutetolerance>0.01</absolutetolerance> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
541 <ppmtolerance>20.0</ppmtolerance> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
542 </parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
543 <parameter name="Spectral m/z tolerance"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
544 <absolutetolerance>0.01</absolutetolerance> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
545 <ppmtolerance>20.0</ppmtolerance> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
546 </parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
547 <parameter name="Remove precursor">true</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
548 <parameter name="Minimum matched signals">4</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
549 <parameter name="Similarity" selected_item="Weighted cosine similarity"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
550 <module name="Weighted cosine similarity"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
551 <parameter name="Weights">SQRT (mz^0 * I^0.5)</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
552 <parameter name="Minimum cos similarity">0.1</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
553 <parameter name="Handle unmatched signals">KEEP ALL AND MATCH TO ZERO</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
554 </module> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
555 <module name="Composite cosine identity (e.g., GC-EI-MS; similar to NIST search)"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
556 <parameter name="Weights">MassBank (mz^2 * I^0.5)</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
557 <parameter name="Minimum cos similarity">0.7</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
558 <parameter name="Handle unmatched signals">KEEP ALL AND MATCH TO ZERO</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
559 </module> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
560 </parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
561 <parameter name="Advanced" selected="false"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
562 <parameter name="Retention time tolerance" selected="false"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
563 <parameter name="CCS tolerance [%]" selected="false">0.05</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
564 <parameter name="13C deisotoping" selected="false"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
565 <parameter name="m/z tolerance"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
566 <absolutetolerance>0.001</absolutetolerance> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
567 <ppmtolerance>5.0</ppmtolerance> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
568 </parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
569 <parameter name="Monotonic shape">false</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
570 <parameter name="Maximum charge">1</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
571 </parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
572 <parameter name="Min matched isotope signals" selected="false">3</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
573 <parameter name="Crop spectra to m/z overlap">false</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
574 </parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
575 </batchstep> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
576 <batchstep method="io.github.mzmine.modules.io.export_features_gnps.fbmn.GnpsFbmnExportAndSubmitModule" parameter_version="2"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
577 <parameter name="Feature lists" type="BATCH_LAST_FEATURELISTS"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
578 <parameter name="Filename"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
579 <current_file>/tmp/mzminetest/test2_iimn_gnps</current_file> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
580 </parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
581 <parameter name="Merge MS/MS (experimental)" selected="false"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
582 <parameter name="Select spectra to merge">across samples</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
583 <parameter name="m/z merge mode">weighted average (remove outliers)</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
584 <parameter name="intensity merge mode">sum intensities</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
585 <parameter name="Expected mass deviation"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
586 <absolutetolerance>0.001</absolutetolerance> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
587 <ppmtolerance>5.0</ppmtolerance> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
588 </parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
589 <parameter name="Cosine threshold (%)">0.7</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
590 <parameter name="Signal count threshold (%)">0.2</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
591 <parameter name="Isolation window offset (m/z)">0.0</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
592 <parameter name="Isolation window width (m/z)">3.0</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
593 </parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
594 <parameter name="Filter rows">MS2 OR ION IDENTITY</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
595 <parameter name="Feature intensity">Area</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
596 <parameter name="CSV export">SIMPLE</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
597 <parameter name="Submit to GNPS" selected="false"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
598 <parameter name="Meta data file" selected="false"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
599 <parameter name="Export ion identity networks">true</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
600 <parameter name="Presets">HIGHRES</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
601 <parameter name="Job title"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
602 <parameter name="Email"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
603 <parameter name="Username"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
604 <parameter name="Password"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
605 <parameter name="Open website">true</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
606 </parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
607 <parameter name="Open folder">false</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
608 </batchstep> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
609 <batchstep method="io.github.mzmine.modules.io.export_features_sirius.SiriusExportModule" parameter_version="1"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
610 <parameter name="Feature lists" type="BATCH_LAST_FEATURELISTS"/> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
611 <parameter name="Filename"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
612 <current_file>D:\tmp\export_mzmine3\test2_sirius.MGF</current_file> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
613 <last_file>D:\tmp\new_sirius\merged_new_sirius.mgf</last_file> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
614 <last_file>D:\tmp\test\merged_new_sirius.mgf</last_file> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
615 </parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
616 <parameter name="Merge MS/MS" selected="false"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
617 <parameter name="Select spectra to merge">across samples</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
618 <parameter name="m/z merge mode">weighted average (remove outliers)</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
619 <parameter name="intensity merge mode">sum intensities</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
620 <parameter name="Expected mass deviation"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
621 <absolutetolerance>0.001</absolutetolerance> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
622 <ppmtolerance>5.0</ppmtolerance> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
623 </parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
624 <parameter name="Cosine threshold (%)">0.7</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
625 <parameter name="Signal count threshold (%)">0.2</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
626 <parameter name="Isolation window offset (m/z)">0.0</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
627 <parameter name="Isolation window width (m/z)">3.0</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
628 </parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
629 <parameter name="m/z tolerance"> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
630 <absolutetolerance>0.002</absolutetolerance> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
631 <ppmtolerance>5.0</ppmtolerance> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
632 </parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
633 <parameter name="Only rows with annotation">false</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
634 <parameter name="Exclude multiple charge">false</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
635 <parameter name="Exclude multimers">false</parameter> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
636 </batchstep> |
02e802817d48
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/mzmine/ commit dbad3fc09e109598befcec3a9a000496f4e0c9dd
iuc
parents:
diff
changeset
|
637 </batch> |