comparison test-data/xcms_plot_raw_testdata.mzML @ 16:6d475a389abc draft default tip

planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/ commit eca29d4347fe2f4802091c4a06715232a6fd9253
author workflow4metabolomics
date Mon, 15 Jul 2024 15:59:38 +0000
parents
children
comparison
equal deleted inserted replaced
15:58b5a4b6e1da 16:6d475a389abc
1 <?xml version="1.0" encoding="ISO-8859-1"?>
2 <indexedmzML xmlns="http://psi.hupo.org/ms/mzml" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://psi.hupo.org/ms/mzml http://psidev.info/files/ms/mzML/xsd/mzML1.1.0_idx.xsd">
3 <mzML xmlns="http://psi.hupo.org/ms/mzml" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://psi.hupo.org/ms/mzml http://psidev.info/files/ms/mzML/xsd/mzML1.1.0.xsd" accession="" version="1.1.0">
4 <cvList count="5">
5 <cv id="MS" fullName="Proteomics Standards Initiative Mass Spectrometry Ontology" URI="http://psidev.cvs.sourceforge.net/*checkout*/psidev/psi/psi-ms/mzML/controlledVocabulary/psi-ms.obo"/>
6 <cv id="UO" fullName="Unit Ontology" URI="http://obo.cvs.sourceforge.net/obo/obo/ontology/phenotype/unit.obo"/>
7 <cv id="BTO" fullName="BrendaTissue545" version="unknown" URI="http://www.brenda-enzymes.info/ontology/tissue/tree/update/update_files/BrendaTissueOBO"/>
8 <cv id="GO" fullName="Gene Ontology - Slim Versions" version="unknown" URI="http://www.geneontology.org/GO_slims/goslim_goa.obo"/>
9 <cv id="PATO" fullName="Quality ontology" version="unknown" URI="http://obo.cvs.sourceforge.net/*checkout*/obo/obo/ontology/phenotype/quality.obo"/>
10 </cvList>
11 <fileDescription>
12 <fileContent>
13 <cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
14 </fileContent>
15 <sourceFileList count="1">
16 <sourceFile id="sf_ru_0" name="RCX_06_shortened.mzML" location="file:///C:/Users/473355/Downloads">
17 <cvParam cvRef="MS" accession="MS:1000569" name="SHA-1" value="6c9fc5a54e7e588b4940994f66c953de66f8e8c5" />
18 <cvParam cvRef="MS" accession="MS:1000584" name="mzML format" />
19 <cvParam cvRef="MS" accession="MS:1000777" name="spectrum identifier nativeID format" />
20 </sourceFile>
21 </sourceFileList>
22 </fileDescription>
23 <sampleList count="1">
24 <sample id="sa_0" name="">
25 <cvParam cvRef="MS" accession="MS:1000004" name="sample mass" value="0" unitAccession="UO:0000021" unitName="gram" unitCvRef="UO" />
26 <cvParam cvRef="MS" accession="MS:1000005" name="sample volume" value="0" unitAccession="UO:0000098" unitName="milliliter" unitCvRef="UO" />
27 <cvParam cvRef="MS" accession="MS:1000006" name="sample concentration" value="0" unitAccession="UO:0000175" unitName="gram per liter" unitCvRef="UO" />
28 </sample>
29 </sampleList>
30 <softwareList count="2">
31 <software id="so_in_0" version="" >
32 <cvParam cvRef="MS" accession="MS:1000799" name="custom unreleased software tool" value="" />
33 </software>
34 <software id="so_default" version="" >
35 <cvParam cvRef="MS" accession="MS:1000799" name="custom unreleased software tool" value="" />
36 </software>
37 </softwareList>
38 <instrumentConfigurationList count="1">
39 <instrumentConfiguration id="ic_0">
40 <cvParam cvRef="MS" accession="MS:1000031" name="instrument model" />
41 <softwareRef ref="so_in_0" />
42 </instrumentConfiguration>
43 </instrumentConfigurationList>
44 <dataProcessingList count="1">
45 <dataProcessing id="dp_sp_0">
46 <processingMethod order="0" softwareRef="so_default">
47 <cvParam cvRef="MS" accession="MS:1000544" name="Conversion to mzML" />
48 <userParam name="warning" type="xsd:string" value="fictional processing method used to fulfill format requirements" />
49 </processingMethod>
50 </dataProcessing>
51 </dataProcessingList>
52 <run id="ru_0" defaultInstrumentConfigurationRef="ic_0" sampleRef="sa_0" defaultSourceFileRef="sf_ru_0">
53 <userParam name="mzml_id" type="xsd:string" value="MZmine mzML export"/>
54 <spectrumList count="4" defaultDataProcessingRef="dp_sp_0">
55 <spectrum id="scan=126" index="0" defaultArrayLength="31" dataProcessingRef="dp_sp_0">
56 <cvParam cvRef="MS" accession="MS:1000128" name="profile spectrum" />
57 <cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
58 <cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
59 <cvParam cvRef="MS" accession="MS:1000285" name="total ion current" value="6.0450043e09"/>
60 <cvParam cvRef="MS" accession="MS:1000528" name="lowest observed m/z" value="108.907723264639685" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
61 <cvParam cvRef="MS" accession="MS:1000527" name="highest observed m/z" value="1111.100247713231283" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
62 <userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [110.0000-1100.0000]"/>
63 <scanList count="1">
64 <cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
65 <scan >
66 <cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="171.55917" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
67 <userParam name="MS:1000130" type="xsd:string" value=""/>
68 <scanWindowList count="1">
69 <scanWindow>
70 <cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="110" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
71 <cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
72 </scanWindow>
73 </scanWindowList>
74 </scan>
75 </scanList>
76 <binaryDataArrayList count="2">
77 <binaryDataArray encodedLength="332">
78 <cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
79 <cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
80 <cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
81 <binary>r5exsg4iY0CIh5zHECJjQFnOh9wSImNAI2xz8RQiY0DoYF8GFyJjQKWsSxsZImNAXU84MBsiY0ANSSVFHSJjQLiZElofImNAXUEAbyEiY0D8P+6DIyJjQJOV3JglImNAJkLLrSciY0DAvI+5WyJjQNE+h85dImNA4Bd/418iY0DqR3f4YSJjQO/Obw1kImNA8qxoImYiY0DPgTgP4yJjQHoaRiTlImNAJgpUOeciY0DTUGJO6SJjQIDucGPrImNAL+N/eO0iY0AdcL2ZPCNjQC+m2a4+I2NARjP2w0AjY0BhFxPZQiNjQIBSMO5EI2NAo+RNA0cjY0A=</binary>
82 </binaryDataArray>
83 <binaryDataArray encodedLength="168">
84 <cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
85 <cvParam cvRef="MS" accession="MS:1000521" name="32-bit float" />
86 <cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
87 <binary>n7xcRxLCpkdqnyZJdS8vSqhE/UqdaFZLB+CHS17TUEvmdfVKVOwpSrriTEnEfoNIuSX9R9s+AkfErrtHYdANSIrABki7tKBH5HDURtM8ekc5hvNHwH4WSPywAkjmQaxHN1ktR2ZZFEeHy8hHHs8kSFVNMEgs2v1HAyl6Rw==</binary>
88 </binaryDataArray>
89 </binaryDataArrayList>
90 </spectrum>
91 <spectrum id="scan=127" index="1" defaultArrayLength="25">
92 <cvParam cvRef="MS" accession="MS:1000128" name="profile spectrum" />
93 <cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
94 <cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
95 <cvParam cvRef="MS" accession="MS:1000285" name="total ion current" value="7.4992742e09"/>
96 <cvParam cvRef="MS" accession="MS:1000528" name="lowest observed m/z" value="108.907733023156396" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
97 <cvParam cvRef="MS" accession="MS:1000527" name="highest observed m/z" value="1111.100738826513407" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
98 <userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [110.0000-1100.0000]"/>
99 <scanList count="1">
100 <cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
101 <scan >
102 <cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="171.92241" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
103 <userParam name="MS:1000130" type="xsd:string" value=""/>
104 <scanWindowList count="1">
105 <scanWindow>
106 <cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="110" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
107 <cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
108 </scanWindow>
109 </scanWindowList>
110 </scan>
111 </scanList>
112 <binaryDataArrayList count="2">
113 <binaryDataArray encodedLength="268">
114 <cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
115 <cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
116 <cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
117 <binary>dPjCarchY0C7p59/uSFjQPetfJS7IWNAKgtaqb0hY0BUvze+vyFjQHPKFdPBIWNAiiz058MhY0Bu8yXYDiJjQFnnEO0QImNAPTL8ARMiY0Ab1OcWFSJjQPPM0ysXImNAwxzAQBkiY0COw6xVGyJjQFPBmWodImNAEBaHfx8iY0DIwXSUISJjQHrEYqkjImNAJR5RviUiY0AdSg3KWSJjQEd5BN9bImNAa//7810iY0CN3PMIYCJjQKsQ7B1iImNAxJvkMmQiY0A=</binary>
118 </binaryDataArray>
119 <binaryDataArray encodedLength="136">
120 <cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
121 <cvParam cvRef="MS" accession="MS:1000521" name="32-bit float" />
122 <cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
123 <binary>weaTRwOtJUhmbmtIh5J4SCCxVEjhYRNIjwmRR+TAMEdkshZIpwk/SSEqK0oxl+hKWLdCS2T2dEsDhjxLo73dSiRWF0r3fBRJ/KUYRzb5mkf1fQ5IkJ9ASD4EO0hfe+dHrvn+Rg==</binary>
124 </binaryDataArray>
125 </binaryDataArrayList>
126 </spectrum>
127 <spectrum id="scan=128" index="2" defaultArrayLength="18">
128 <cvParam cvRef="MS" accession="MS:1000128" name="profile spectrum" />
129 <cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
130 <cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
131 <cvParam cvRef="MS" accession="MS:1000285" name="total ion current" value="6.3630976e09"/>
132 <cvParam cvRef="MS" accession="MS:1000528" name="lowest observed m/z" value="108.907709764292704" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
133 <cvParam cvRef="MS" accession="MS:1000527" name="highest observed m/z" value="1111.100125670347097" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
134 <userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [110.0000-1100.0000]"/>
135 <scanList count="1">
136 <cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
137 <scan >
138 <cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="172.28342" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
139 <userParam name="MS:1000130" type="xsd:string" value=""/>
140 <scanWindowList count="1">
141 <scanWindow>
142 <cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="110" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
143 <cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
144 </scanWindow>
145 </scanWindowList>
146 </scan>
147 </scanList>
148 <binaryDataArrayList count="2">
149 <binaryDataArray encodedLength="192">
150 <cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
151 <cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
152 <cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
153 <binary>ccJIT7shY0AdGCZkvSFjQL/EA3m/IWNAV8jhjcEhY0DlIsCiwyFjQGvUnrfFIWNAt3Dwkg4iY0AbXdunECJjQHigxrwSImNAzjqy0RQiY0AeLJ7mFiJjQGd0ivsYImNAqhN3EBsiY0DmCWQlHSJjQBxXUTofImNATPs+TyEiY0B39ixkIyJjQJpIG3klImNA</binary>
154 </binaryDataArray>
155 <binaryDataArray encodedLength="96">
156 <cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
157 <cvParam cvRef="MS" accession="MS:1000521" name="32-bit float" />
158 <cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
159 <binary>MpSAR7CKlkfSH7ZH8ADIR47vl0elaPRGkTmOR/0nH0gVxxNJXw/6SSlRrkpz4hJLaZY8S4KkE0vEPa5KZiHvSTSj30hQKRBH</binary>
160 </binaryDataArray>
161 </binaryDataArrayList>
162 </spectrum>
163 <spectrum id="scan=129" index="3" defaultArrayLength="31">
164 <cvParam cvRef="MS" accession="MS:1000128" name="profile spectrum" />
165 <cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
166 <cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" />
167 <cvParam cvRef="MS" accession="MS:1000285" name="total ion current" value="5.5177718e09"/>
168 <cvParam cvRef="MS" accession="MS:1000528" name="lowest observed m/z" value="108.907641099520376" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
169 <cvParam cvRef="MS" accession="MS:1000527" name="highest observed m/z" value="1111.099388375058879" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
170 <userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [110.0000-1100.0000]"/>
171 <scanList count="1">
172 <cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
173 <scan >
174 <cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="172.64467" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
175 <userParam name="MS:1000130" type="xsd:string" value=""/>
176 <scanWindowList count="1">
177 <scanWindow>
178 <cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="110" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
179 <cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
180 </scanWindow>
181 </scanWindowList>
182 </scan>
183 </scanList>
184 <binaryDataArrayList count="2">
185 <binaryDataArray encodedLength="332">
186 <cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
187 <cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
188 <cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
189 <binary>v/C4pr4hY0B13Za7wCFjQCMhddDCIWNAx7tT5cQhY0BirTL6xiFjQPT1EQ/JIWNAwtKM1Q8iY0A9/3fqESJjQLGCY/8TImNAH11PFBYiY0CGjjspGCJjQOgWKD4aImNAQvYUUxwiY0CWLAJoHiJjQOW573wgImNALZ7dkSIiY0Bu2cumJCJjQKprursmImNA4VSp0CgiY0CGbJeIVCJjQE3PjZ1WImNAEImEslgiY0DPmXvHWiJjQIkBc9xcImNAQcBq8V4iY0D01WIGYSJjQKGC19E/I2NAY0z05kEjY0ApbRH8QyNjQPTkLhFGI2NAwrNMJkgjY0A=</binary>
190 </binaryDataArray>
191 <binaryDataArray encodedLength="168">
192 <cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
193 <cvParam cvRef="MS" accession="MS:1000521" name="32-bit float" />
194 <cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
195 <binary>fv0oRj9abEfoz8tHM/PIR0Q2f0eGNfFGwRgcSAr2V0icrD9JxtcqSvxEwErt4BlLlFcpSyPp6UqapnlK1o6YSfuKpEjqzglIZ2WBR8B3u0bDlYJHQfIASNx2I0hHr5NH7dsiRw69pUYm4wdHO6CKR0+FkEcPBkJHQvz1Rg==</binary>
196 </binaryDataArray>
197 </binaryDataArrayList>
198 </spectrum>
199 </spectrumList>
200 </run>
201 </mzML>
202 <indexList count="1">
203 <index name="spectrum">
204 <offset idRef="scan=126">3577</offset>
205 <offset idRef="scan=127">6508</offset>
206 <offset idRef="scan=128">9315</offset>
207 <offset idRef="scan=129">12005</offset>
208 </index>
209 </indexList>
210 <indexListOffset>14938</indexListOffset>
211 <fileChecksum>0</fileChecksum>
212 </indexedmzML>