-
Notifications
You must be signed in to change notification settings - Fork 6
/
Copy pathspirallus_model_level_1.fml
124 lines (114 loc) · 3.95 KB
/
spirallus_model_level_1.fml
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
<?xml version="1.0" encoding="UTF-8" standalone="no"?><fluxml xmlns="http://www.13cflux.net/fluxml" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.13cflux.net/fluxml http://www.13cflux.net/fluxml">
<info>
<version>1.1</version>
<comment>KN: Spirallus-Example With MS measurements</comment>
</info>
<reactionnetwork>
<metabolitepools>
<pool atoms="2" id="A"/>
<pool atoms="2" id="B"/>
<pool atoms="4" id="C"/>
<pool atoms="3" id="D"/>
<pool atoms="2" id="E"/>
<pool atoms="1" id="G"/>
<pool atoms="1" id="F"/>
<pool atoms="2" id="H"/>
</metabolitepools>
<reaction bidirectional="false" id="v1">
<reduct cfg="C#1@1 C#2@1" id="A"/>
<rproduct cfg="C#1@1 C#2@1" id="B"/>
</reaction>
<reaction bidirectional="false" id="v6">
<reduct cfg="C#1@1 C#2@1 C#3@1" id="D"/>
<rproduct cfg="C#1@1 C#2@1" id="E"/>
<rproduct cfg="C#3@1" id="G"/>
</reaction>
<reaction bidirectional="true" id="v2">
<reduct cfg="C#1@1 C#2@1" id="B"/>
<rproduct cfg="C#1@1 C#2@1" id="E"/>
</reaction>
<reaction bidirectional="false" id="v3">
<reduct cfg="C#1@1 C#2@1" id="B"/>
<reduct cfg="C#1@2 C#2@2" id="E"/>
<rproduct cfg="C#1@1 C#2@1 C#1@2 C#2@2" id="C"/>
</reaction>
<reaction bidirectional="false" id="v5">
<reduct cfg="C#1@1 C#2@1 C#3@1 C#4@1" id="C"/>
<rproduct cfg="C#2@1 C#3@1 C#4@1" id="D"/>
<rproduct cfg="C#1@1" id="F"/>
</reaction>
<reaction bidirectional="false" id="v4">
<reduct cfg="C#1@1 C#2@1" id="E"/>
<rproduct cfg="C#1@1 C#2@1" id="H"/>
</reaction>
<reaction id="h_ouz">
<reduct cfg="C#1@1 C#2@1" id="H"/>
</reaction>
<reaction id="g_ouz">
<reduct cfg="C#1@1" id="G"/>
</reaction>
<reaction id="f_out">
<reduct cfg="C#1@1" id="F"/>
</reaction>
</reactionnetwork>
<constraints>
<net>
<textual>
v1<= 100;
v1>= 1;
v2<= 70;
v2>= 0.7;
v2<=v1;
</textual>
</net>
<xch>
<textual>
v2<= 1;
v2>= 0.01;
</textual>
</xch>
</constraints>
<configuration name="default" stationary="true">
<comment>spirallus synthetic measurement data</comment>
<input pool="A" type="isotopomer">
<label cfg="10" purity="0.99">0.1</label>
<label cfg="11" purity="0.99">0.9</label>
</input>
<measurement>
<model>
<labelingmeasurement>
<group id="ms_group_1" scale="auto">
<textual>C[1-2,4]#M0,1,2,3</textual>
</group>
<group id="ms_group_2" scale="auto">
<textual>B[1-2]#M0,1,2</textual>
</group>
<group id="ms_group_3" scale="one">
<textual>E[1-2]#M0,1,2</textual>
</group>
</labelingmeasurement>
<fluxmeasurement/>
<poolsizemeasurement/>
</model>
<data>
<datum id="ms_group_1" stddev="0.01" weight="0">.00011259286173070926</datum>
<datum id="ms_group_1" stddev="0.01" weight="1">.011450020321709498</datum>
<datum id="ms_group_1" stddev="0.01" weight="2">.18418998165634448</datum>
<datum id="ms_group_1" stddev="0.01" weight="3">.8042474051602153</datum>
<datum id="ms_group_2" stddev="0.01" weight="0">.0012805904564378023</datum>
<datum id="ms_group_2" stddev="0.01" weight="1">.1169440049278323</datum>
<datum id="ms_group_2" stddev="0.01" weight="2">.8817754046157299</datum>
<datum id="ms_group_3" stddev="0.01" weight="0">.0017834415975322981</datum>
<datum id="ms_group_3" stddev="0.01" weight="1">.11983876724741327</datum>
<datum id="ms_group_3" stddev="0.01" weight="2">.8783777911550544</datum>
</data>
</measurement>
<simulation method="auto" type="full">
<variables>
<fluxvalue flux="v1" type="net">1.0</fluxvalue>
<fluxvalue flux="v2" type="net">.7</fluxvalue>
<fluxvalue flux="v2" type="xch">0.4</fluxvalue>
</variables>
</simulation>
</configuration>
</fluxml>