# HG changeset patch
# User tduigou
# Date 1734442842 0
# Node ID ac296a9146df61b0b6dfa156936dedf8ec01e6e7
# Parent  64294f757d70cd04a71d2a397e03e56886a1b43f
planemo upload for repository https://github.com/brsynth/icfree-ml commit 9ac6ff08b3b98534f42ecfcecefa438ead21168c

diff -r 64294f757d70 -r ac296a9146df calibrator.xml
--- a/calibrator.xml	Fri Nov 22 11:39:27 2024 +0000
+++ b/calibrator.xml	Tue Dec 17 13:40:42 2024 +0000
@@ -64,12 +64,12 @@
             <param name="jove_minus" value="2" />
             <output name="output_calibrated" ftype="csv">
                 <assert_contents>
-                    <has_n_lines n="343" />
+                    <has_n_lines n="58" />
                 </assert_contents>
             </output>
-            <output name="calibrator_graph" ftype="png" >
+            <output name="output_graph" ftype="png" >
                 <assert_contents>
-                    <has_size value="62000" delta="2000" />
+                    <has_size value="45000" delta="2000" />
                 </assert_contents>
             </output>
         </test>
@@ -90,9 +90,9 @@
                     <has_n_lines n="21" />
                 </assert_contents>
             </output>
-            <output name="calibrator_graph" ftype="png" >
+            <output name="output_graph" ftype="png" >
                 <assert_contents>
-                    <has_size value="45000" delta="1000" />
+                    <has_size value="38000" delta="1000" />
                 </assert_contents>
             </output>
 
diff -r 64294f757d70 -r ac296a9146df macros.xml
--- a/macros.xml	Fri Nov 22 11:39:27 2024 +0000
+++ b/macros.xml	Tue Dec 17 13:40:42 2024 +0000
@@ -1,5 +1,5 @@
 <macros>
-    <token name="@TOOL_VERSION@">2.5.2</token>
+    <token name="@TOOL_VERSION@">2.6.0</token>
     <token name="@VERSION_SUFFIX@">0</token>
     <xml name="requirements">
         <requirements>
@@ -9,13 +9,7 @@
     </xml>
     <xml name="citation">
         <citations>
-            <citation type="bibtex">
-                @unpublished{icfree
-                    author = {Joan Hérisson, Yorgo El Moubayed},
-                    title = {{icfree}},
-                    url = {https://github.com/brsynth/icfree-ml/},
-                }
-            </citation>
+            <citation type="doi">10.1101/2024.10.28.619828</citation>
         </citations>
     </xml>
     <xml name="creator">
diff -r 64294f757d70 -r ac296a9146df test-data/calibrator.extractor_output.1.csv
--- a/test-data/calibrator.extractor_output.1.csv	Fri Nov 22 11:39:27 2024 +0000
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,343 +0,0 @@
-Mg-glutamate,K-glutamate,Spermidine,3-PGA,NTP,HEPES,Amino acid,DNA 1,DNA 2,PEG-8000,Fluorescence Value 1,Fluorescence Average
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-105.04000000000002,70.0,52.52000000000001,281.3,100.96,262.5,656.4,717.0,1485.0,524.8000000000001,5212,5212.0
-78.78,140.0,78.78,281.3,126.2,262.5,218.8,473.22,1485.0,262.40000000000003,12251,12251.0
-131.3,210.0,0.0,281.3,50.48,262.5,875.2,239.478,994.95,524.8000000000001,9923,9923.0
-78.78,0.0,131.3,281.3,126.2,262.5,656.4,473.22,1485.0,524.8000000000001,4105,4105.0
-78.78,350.0,131.3,168.78,50.48,262.5,656.4,960.78,1485.0,524.8000000000001,4725,4725.0
-105.04000000000002,350.0,0.0,281.3,126.2,262.5,1094.0,239.478,1232.55,787.1999999999999,9911,9911.0
-52.52000000000001,350.0,78.78,225.04,0.0,262.5,875.2,239.478,1485.0,787.1999999999999,2493,2493.0
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-52.52000000000001,350.0,0.0,112.52,50.48,262.5,656.4,473.22,1485.0,0.0,15227,15227.0
-105.04000000000002,280.0,0.0,225.04,100.96,262.5,1094.0,1434.0,1485.0,1049.6,7182,7182.0
-105.04000000000002,140.0,105.04000000000002,281.3,100.96,262.5,875.2,717.0,1232.55,1049.6,6792,6792.0
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-0.0,140.0,131.3,168.78,50.48,262.5,875.2,473.22,1485.0,524.8000000000001,14500,14500.0
-26.260000000000005,140.0,131.3,112.52,50.48,262.5,1094.0,473.22,1232.55,0.0,6508,6508.0
-131.3,140.0,131.3,112.52,126.2,262.5,1094.0,239.478,994.95,1049.6,2149,2149.0
-105.04000000000002,350.0,26.260000000000005,56.260000000000005,100.96,262.5,656.4,960.78,1485.0,262.40000000000003,3644,3644.0
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-26.260000000000005,280.0,131.3,168.78,75.72,262.5,875.2,1190.22,1485.0,787.1999999999999,4724,4724.0
-131.3,350.0,131.3,168.78,75.72,262.5,1094.0,717.0,742.5,787.1999999999999,5149,5149.0
-78.78,350.0,131.3,56.260000000000005,100.96,262.5,437.6,473.22,1485.0,524.8000000000001,5500,5500.0
-78.78,280.0,26.260000000000005,281.3,75.72,262.5,656.4,717.0,1232.55,787.1999999999999,2590,2590.0
-131.3,350.0,52.52000000000001,0.0,75.72,262.5,875.2,473.22,1232.55,0.0,3389,3389.0
-131.3,210.0,0.0,225.04,100.96,262.5,1094.0,960.78,1232.55,524.8000000000001,5795,5795.0
-105.04000000000002,0.0,78.78,281.3,50.48,262.5,875.2,239.478,1232.55,524.8000000000001,3482,3482.0
-0.0,350.0,0.0,225.04,75.72,262.5,875.2,960.78,1485.0,1049.6,9793,9793.0
-78.78,350.0,131.3,168.78,126.2,262.5,1094.0,717.0,994.95,1049.6,13763,13763.0
-131.3,210.0,131.3,56.260000000000005,50.48,262.5,1094.0,960.78,1232.55,262.40000000000003,2456,2456.0
-52.52000000000001,280.0,52.52000000000001,225.04,126.2,262.5,875.2,1434.0,1485.0,787.1999999999999,11856,11856.0
-105.04000000000002,280.0,52.52000000000001,112.52,75.72,262.5,437.6,239.478,1485.0,1049.6,7379,7379.0
-131.3,0.0,52.52000000000001,225.04,50.48,262.5,875.2,473.22,1485.0,0.0,4397,4397.0
-105.04000000000002,280.0,131.3,112.52,50.48,262.5,1094.0,473.22,490.05,0.0,4064,4064.0
-131.3,140.0,78.78,168.78,100.96,262.5,437.6,717.0,1232.55,0.0,9639,9639.0
-26.260000000000005,210.0,78.78,225.04,100.96,262.5,1094.0,473.22,742.5,524.8000000000001,6277,6277.0
-131.3,210.0,105.04000000000002,225.04,50.48,262.5,875.2,1190.22,994.95,0.0,5632,5632.0
-105.0,280.0,105.0,225.0,100.0,262.5,875.0,0.0,0.0,1050.0,2035,2035.0
-105.0,280.0,105.0,225.0,100.0,262.5,875.0,1435.0,1485.0,1050.0,6288,6288.0
-130.0,140.0,130.0,280.0,100.0,262.5,1095.0,240.0,490.0,262.5,26971,26971.0
-25.0,140.0,52.5,55.0,100.0,262.5,1095.0,472.5,1232.5,0.0,7051,7051.0
-130.0,350.0,0.0,112.5,50.0,262.5,655.0,960.0,1485.0,1050.0,6378,6378.0
-52.5,210.0,130.0,225.0,75.0,262.5,1095.0,240.0,1232.5,525.0,11931,11931.0
-25.0,280.0,52.5,225.0,75.0,262.5,875.0,472.5,1232.5,262.5,11174,11174.0
-105.04000000000002,350.0,52.52000000000001,168.78,100.96,262.5,1094.0,239.478,1485.0,524.8000000000001,54245,54245.0
-131.3,350.0,78.78,225.04,75.72,262.5,875.2,239.478,1232.55,524.8000000000001,40813,40813.0
-52.52000000000001,210.0,131.3,112.52,50.48,262.5,1094.0,239.478,1485.0,524.8000000000001,13847,13847.0
-105.04000000000002,280.0,105.04000000000002,225.04,50.48,262.5,1094.0,960.78,1485.0,524.8000000000001,39574,39574.0
-105.04000000000002,210.0,105.04000000000002,281.3,126.2,262.5,1094.0,717.0,994.95,262.40000000000003,22677,22677.0
-52.52000000000001,350.0,131.3,168.78,50.48,262.5,875.2,473.22,1232.55,262.40000000000003,17483,17483.0
-105.04000000000002,350.0,105.04000000000002,168.78,75.72,262.5,1094.0,717.0,994.95,0.0,8663,8663.0
-52.52000000000001,280.0,105.04000000000002,225.04,100.96,262.5,875.2,473.22,1232.55,1049.6,9018,9018.0
-26.260000000000005,210.0,78.78,281.3,100.96,262.5,656.4,717.0,1485.0,262.40000000000003,14771,14771.0
-78.78,140.0,131.3,225.04,126.2,262.5,1094.0,960.78,994.95,262.40000000000003,3575,3575.0
-78.78,280.0,105.04000000000002,112.52,100.96,262.5,875.2,473.22,1232.55,787.1999999999999,8105,8105.0
-131.3,350.0,0.0,112.52,25.24,262.5,1094.0,1434.0,1485.0,787.1999999999999,6026,6026.0
-78.78,70.0,131.3,225.04,75.72,262.5,875.2,717.0,1232.55,524.8000000000001,5066,5066.0
-78.78,280.0,78.78,281.3,75.72,262.5,1094.0,717.0,994.95,787.1999999999999,5453,5453.0
-26.260000000000005,280.0,105.04000000000002,225.04,100.96,262.5,656.4,239.478,994.95,787.1999999999999,4468,4468.0
-131.3,210.0,0.0,281.3,0.0,262.5,875.2,473.22,1485.0,524.8000000000001,7323,7323.0
-105.04000000000002,70.0,52.52000000000001,281.3,100.96,262.5,656.4,717.0,1485.0,524.8000000000001,7669,7669.0
-78.78,140.0,78.78,281.3,126.2,262.5,218.8,473.22,1485.0,262.40000000000003,8258,8258.0
-131.3,210.0,0.0,281.3,50.48,262.5,875.2,239.478,994.95,524.8000000000001,3533,3533.0
-78.78,0.0,131.3,281.3,126.2,262.5,656.4,473.22,1485.0,524.8000000000001,3319,3319.0
-78.78,350.0,131.3,168.78,50.48,262.5,656.4,960.78,1485.0,524.8000000000001,35079,35079.0
-105.04000000000002,350.0,0.0,281.3,126.2,262.5,1094.0,239.478,1232.55,787.1999999999999,15819,15819.0
-52.52000000000001,350.0,78.78,225.04,0.0,262.5,875.2,239.478,1485.0,787.1999999999999,2763,2763.0
-105.04000000000002,280.0,78.78,225.04,25.24,262.5,1094.0,717.0,1232.55,787.1999999999999,11364,11364.0
-52.52000000000001,350.0,0.0,112.52,50.48,262.5,656.4,473.22,1485.0,0.0,14312,14312.0
-105.04000000000002,280.0,0.0,225.04,100.96,262.5,1094.0,1434.0,1485.0,1049.6,7721,7721.0
-105.04000000000002,140.0,105.04000000000002,281.3,100.96,262.5,875.2,717.0,1232.55,1049.6,9857,9857.0
-131.3,0.0,105.04000000000002,225.04,126.2,262.5,875.2,717.0,1485.0,787.1999999999999,4466,4466.0
-0.0,140.0,131.3,168.78,50.48,262.5,875.2,473.22,1485.0,524.8000000000001,14879,14879.0
-26.260000000000005,140.0,131.3,112.52,50.48,262.5,1094.0,473.22,1232.55,0.0,5451,5451.0
-131.3,140.0,131.3,112.52,126.2,262.5,1094.0,239.478,994.95,1049.6,4733,4733.0
-105.04000000000002,350.0,26.260000000000005,56.260000000000005,100.96,262.5,656.4,960.78,1485.0,262.40000000000003,6347,6347.0
-131.3,350.0,0.0,56.260000000000005,100.96,262.5,437.6,960.78,1485.0,787.1999999999999,5867,5867.0
-26.260000000000005,280.0,131.3,168.78,75.72,262.5,875.2,1190.22,1485.0,787.1999999999999,5587,5587.0
-131.3,350.0,131.3,168.78,75.72,262.5,1094.0,717.0,742.5,787.1999999999999,4449,4449.0
-78.78,350.0,131.3,56.260000000000005,100.96,262.5,437.6,473.22,1485.0,524.8000000000001,10123,10123.0
-78.78,280.0,26.260000000000005,281.3,75.72,262.5,656.4,717.0,1232.55,787.1999999999999,13196,13196.0
-131.3,350.0,52.52000000000001,0.0,75.72,262.5,875.2,473.22,1232.55,0.0,3191,3191.0
-131.3,210.0,0.0,225.04,100.96,262.5,1094.0,960.78,1232.55,524.8000000000001,10877,10877.0
-105.04000000000002,0.0,78.78,281.3,50.48,262.5,875.2,239.478,1232.55,524.8000000000001,3905,3905.0
-0.0,350.0,0.0,225.04,75.72,262.5,875.2,960.78,1485.0,1049.6,9449,9449.0
-78.78,350.0,131.3,168.78,126.2,262.5,1094.0,717.0,994.95,1049.6,5181,5181.0
-131.3,210.0,131.3,56.260000000000005,50.48,262.5,1094.0,960.78,1232.55,262.40000000000003,2261,2261.0
-52.52000000000001,280.0,52.52000000000001,225.04,126.2,262.5,875.2,1434.0,1485.0,787.1999999999999,12278,12278.0
-105.04000000000002,280.0,52.52000000000001,112.52,75.72,262.5,437.6,239.478,1485.0,1049.6,10451,10451.0
-131.3,0.0,52.52000000000001,225.04,50.48,262.5,875.2,473.22,1485.0,0.0,5488,5488.0
-105.04000000000002,280.0,131.3,112.52,50.48,262.5,1094.0,473.22,490.05,0.0,3639,3639.0
-131.3,140.0,78.78,168.78,100.96,262.5,437.6,717.0,1232.55,0.0,7253,7253.0
-26.260000000000005,210.0,78.78,225.04,100.96,262.5,1094.0,473.22,742.5,524.8000000000001,5625,5625.0
-131.3,210.0,105.04000000000002,225.04,50.48,262.5,875.2,1190.22,994.95,0.0,20528,20528.0
-105.0,280.0,105.0,225.0,100.0,262.5,875.0,0.0,0.0,1050.0,2287,2287.0
-105.0,280.0,105.0,225.0,100.0,262.5,875.0,1435.0,1485.0,1050.0,3708,3708.0
-130.0,140.0,130.0,280.0,100.0,262.5,1095.0,240.0,490.0,262.5,15274,15274.0
-25.0,140.0,52.5,55.0,100.0,262.5,1095.0,472.5,1232.5,0.0,4644,4644.0
-130.0,350.0,0.0,112.5,50.0,262.5,655.0,960.0,1485.0,1050.0,4912,4912.0
-52.5,210.0,130.0,225.0,75.0,262.5,1095.0,240.0,1232.5,525.0,23802,23802.0
-25.0,280.0,52.5,225.0,75.0,262.5,875.0,472.5,1232.5,262.5,14050,14050.0
-105.04000000000002,350.0,52.52000000000001,168.78,100.96,262.5,1094.0,239.478,1485.0,524.8000000000001,43873,43873.0
-131.3,350.0,78.78,225.04,75.72,262.5,875.2,239.478,1232.55,524.8000000000001,49240,49240.0
-52.52000000000001,210.0,131.3,112.52,50.48,262.5,1094.0,239.478,1485.0,524.8000000000001,7719,7719.0
-105.04000000000002,280.0,105.04000000000002,225.04,50.48,262.5,1094.0,960.78,1485.0,524.8000000000001,20023,20023.0
-105.04000000000002,210.0,105.04000000000002,281.3,126.2,262.5,1094.0,717.0,994.95,262.40000000000003,14288,14288.0
-52.52000000000001,350.0,131.3,168.78,50.48,262.5,875.2,473.22,1232.55,262.40000000000003,13593,13593.0
-105.04000000000002,350.0,105.04000000000002,168.78,75.72,262.5,1094.0,717.0,994.95,0.0,27532,27532.0
-52.52000000000001,280.0,105.04000000000002,225.04,100.96,262.5,875.2,473.22,1232.55,1049.6,14621,14621.0
-26.260000000000005,210.0,78.78,281.3,100.96,262.5,656.4,717.0,1485.0,262.40000000000003,30380,30380.0
-78.78,140.0,131.3,225.04,126.2,262.5,1094.0,960.78,994.95,262.40000000000003,2330,2330.0
-78.78,280.0,105.04000000000002,112.52,100.96,262.5,875.2,473.22,1232.55,787.1999999999999,4708,4708.0
-131.3,350.0,0.0,112.52,25.24,262.5,1094.0,1434.0,1485.0,787.1999999999999,2990,2990.0
-78.78,70.0,131.3,225.04,75.72,262.5,875.2,717.0,1232.55,524.8000000000001,10604,10604.0
-78.78,280.0,78.78,281.3,75.72,262.5,1094.0,717.0,994.95,787.1999999999999,3721,3721.0
-26.260000000000005,280.0,105.04000000000002,225.04,100.96,262.5,656.4,239.478,994.95,787.1999999999999,46172,46172.0
-131.3,210.0,0.0,281.3,0.0,262.5,875.2,473.22,1485.0,524.8000000000001,2265,2265.0
-105.04000000000002,70.0,52.52000000000001,281.3,100.96,262.5,656.4,717.0,1485.0,524.8000000000001,10221,10221.0
-78.78,140.0,78.78,281.3,126.2,262.5,218.8,473.22,1485.0,262.40000000000003,16269,16269.0
-131.3,210.0,0.0,281.3,50.48,262.5,875.2,239.478,994.95,524.8000000000001,15310,15310.0
-78.78,0.0,131.3,281.3,126.2,262.5,656.4,473.22,1485.0,524.8000000000001,3831,3831.0
-78.78,350.0,131.3,168.78,50.48,262.5,656.4,960.78,1485.0,524.8000000000001,7495,7495.0
-105.04000000000002,350.0,0.0,281.3,126.2,262.5,1094.0,239.478,1232.55,787.1999999999999,34667,34667.0
-52.52000000000001,350.0,78.78,225.04,0.0,262.5,875.2,239.478,1485.0,787.1999999999999,8311,8311.0
-105.04000000000002,280.0,78.78,225.04,25.24,262.5,1094.0,717.0,1232.55,787.1999999999999,6381,6381.0
-52.52000000000001,350.0,0.0,112.52,50.48,262.5,656.4,473.22,1485.0,0.0,13139,13139.0
-105.04000000000002,280.0,0.0,225.04,100.96,262.5,1094.0,1434.0,1485.0,1049.6,6107,6107.0
-105.04000000000002,140.0,105.04000000000002,281.3,100.96,262.5,875.2,717.0,1232.55,1049.6,2981,2981.0
-131.3,0.0,105.04000000000002,225.04,126.2,262.5,875.2,717.0,1485.0,787.1999999999999,4105,4105.0
-0.0,140.0,131.3,168.78,50.48,262.5,875.2,473.22,1485.0,524.8000000000001,8220,8220.0
-26.260000000000005,140.0,131.3,112.52,50.48,262.5,1094.0,473.22,1232.55,0.0,5387,5387.0
-131.3,140.0,131.3,112.52,126.2,262.5,1094.0,239.478,994.95,1049.6,2940,2940.0
-105.04000000000002,350.0,26.260000000000005,56.260000000000005,100.96,262.5,656.4,960.78,1485.0,262.40000000000003,6270,6270.0
-131.3,350.0,0.0,56.260000000000005,100.96,262.5,437.6,960.78,1485.0,787.1999999999999,5592,5592.0
-26.260000000000005,280.0,131.3,168.78,75.72,262.5,875.2,1190.22,1485.0,787.1999999999999,6454,6454.0
-131.3,350.0,131.3,168.78,75.72,262.5,1094.0,717.0,742.5,787.1999999999999,3192,3192.0
-78.78,350.0,131.3,56.260000000000005,100.96,262.5,437.6,473.22,1485.0,524.8000000000001,6592,6592.0
-78.78,280.0,26.260000000000005,281.3,75.72,262.5,656.4,717.0,1232.55,787.1999999999999,4949,4949.0
-131.3,350.0,52.52000000000001,0.0,75.72,262.5,875.2,473.22,1232.55,0.0,3883,3883.0
-131.3,210.0,0.0,225.04,100.96,262.5,1094.0,960.78,1232.55,524.8000000000001,4668,4668.0
-105.04000000000002,0.0,78.78,281.3,50.48,262.5,875.2,239.478,1232.55,524.8000000000001,4164,4164.0
-0.0,350.0,0.0,225.04,75.72,262.5,875.2,960.78,1485.0,1049.6,7733,7733.0
-78.78,350.0,131.3,168.78,126.2,262.5,1094.0,717.0,994.95,1049.6,3895,3895.0
-131.3,210.0,131.3,56.260000000000005,50.48,262.5,1094.0,960.78,1232.55,262.40000000000003,2753,2753.0
-52.52000000000001,280.0,52.52000000000001,225.04,126.2,262.5,875.2,1434.0,1485.0,787.1999999999999,11019,11019.0
-105.04000000000002,280.0,52.52000000000001,112.52,75.72,262.5,437.6,239.478,1485.0,1049.6,7653,7653.0
-131.3,0.0,52.52000000000001,225.04,50.48,262.5,875.2,473.22,1485.0,0.0,6103,6103.0
-105.04000000000002,280.0,131.3,112.52,50.48,262.5,1094.0,473.22,490.05,0.0,4957,4957.0
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diff -r 64294f757d70 -r ac296a9146df test-data/calibrator.input.sampling.csv
--- a/test-data/calibrator.input.sampling.csv	Fri Nov 22 11:39:27 2024 +0000
+++ b/test-data/calibrator.input.sampling.csv	Tue Dec 17 13:40:42 2024 +0000
@@ -1,343 +1,343 @@
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+Mg-glutamate,K-glutamate,Spermidine,3-PGA,NTP,HEPES,Amino acid,DNA 1,DNA 2,PEG-8000
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+52.52000000000001,350.0,0.0,112.52,50.48,262.5,656.4,473.22,1485.0,0.0
+105.04000000000002,280.0,0.0,225.04,100.96,262.5,1094.0,1434.0,1485.0,1049.6
+105.04000000000002,140.0,105.04000000000002,281.3,100.96,262.5,875.2,717.0,1232.55,1049.6
+131.3,0.0,105.04000000000002,225.04,126.2,262.5,875.2,717.0,1485.0,787.1999999999999
+0.0,140.0,131.3,168.78,50.48,262.5,875.2,473.22,1485.0,524.8000000000001
+26.260000000000005,140.0,131.3,112.52,50.48,262.5,1094.0,473.22,1232.55,0.0
+131.3,140.0,131.3,112.52,126.2,262.5,1094.0,239.478,994.95,1049.6
+105.04000000000002,350.0,26.260000000000005,56.260000000000005,100.96,262.5,656.4,960.78,1485.0,262.40000000000003
+131.3,350.0,0.0,56.260000000000005,100.96,262.5,437.6,960.78,1485.0,787.1999999999999
+26.260000000000005,280.0,131.3,168.78,75.72,262.5,875.2,1190.22,1485.0,787.1999999999999
+131.3,350.0,131.3,168.78,75.72,262.5,1094.0,717.0,742.5,787.1999999999999
+78.78,350.0,131.3,56.260000000000005,100.96,262.5,437.6,473.22,1485.0,524.8000000000001
+78.78,280.0,26.260000000000005,281.3,75.72,262.5,656.4,717.0,1232.55,787.1999999999999
+131.3,350.0,52.52000000000001,0.0,75.72,262.5,875.2,473.22,1232.55,0.0
+131.3,210.0,0.0,225.04,100.96,262.5,1094.0,960.78,1232.55,524.8000000000001
+105.04000000000002,0.0,78.78,281.3,50.48,262.5,875.2,239.478,1232.55,524.8000000000001
+0.0,350.0,0.0,225.04,75.72,262.5,875.2,960.78,1485.0,1049.6
+78.78,350.0,131.3,168.78,126.2,262.5,1094.0,717.0,994.95,1049.6
+131.3,210.0,131.3,56.260000000000005,50.48,262.5,1094.0,960.78,1232.55,262.40000000000003
+52.52000000000001,280.0,52.52000000000001,225.04,126.2,262.5,875.2,1434.0,1485.0,787.1999999999999
+105.04000000000002,280.0,52.52000000000001,112.52,75.72,262.5,437.6,239.478,1485.0,1049.6
+131.3,0.0,52.52000000000001,225.04,50.48,262.5,875.2,473.22,1485.0,0.0
+105.04000000000002,280.0,131.3,112.52,50.48,262.5,1094.0,473.22,490.05,0.0
+131.3,140.0,78.78,168.78,100.96,262.5,437.6,717.0,1232.55,0.0
+26.260000000000005,210.0,78.78,225.04,100.96,262.5,1094.0,473.22,742.5,524.8000000000001
+131.3,210.0,105.04000000000002,225.04,50.48,262.5,875.2,1190.22,994.95,0.0
+105.0,280.0,105.0,225.0,100.0,262.5,875.0,0.0,0.0,1050.0
+105.0,280.0,105.0,225.0,100.0,262.5,875.0,1435.0,1485.0,1050.0
+130.0,140.0,130.0,280.0,100.0,262.5,1095.0,240.0,490.0,262.5
+25.0,140.0,52.5,55.0,100.0,262.5,1095.0,472.5,1232.5,0.0
+130.0,350.0,0.0,112.5,50.0,262.5,655.0,960.0,1485.0,1050.0
+52.5,210.0,130.0,225.0,75.0,262.5,1095.0,240.0,1232.5,525.0
+25.0,280.0,52.5,225.0,75.0,262.5,875.0,472.5,1232.5,262.5
+105.04000000000002,350.0,52.52000000000001,168.78,100.96,262.5,1094.0,239.478,1485.0,524.8000000000001
+131.3,350.0,78.78,225.04,75.72,262.5,875.2,239.478,1232.55,524.8000000000001
+52.52000000000001,210.0,131.3,112.52,50.48,262.5,1094.0,239.478,1485.0,524.8000000000001
+105.04000000000002,280.0,105.04000000000002,225.04,50.48,262.5,1094.0,960.78,1485.0,524.8000000000001
+105.04000000000002,210.0,105.04000000000002,281.3,126.2,262.5,1094.0,717.0,994.95,262.40000000000003
+52.52000000000001,350.0,131.3,168.78,50.48,262.5,875.2,473.22,1232.55,262.40000000000003
+105.04000000000002,350.0,105.04000000000002,168.78,75.72,262.5,1094.0,717.0,994.95,0.0
+52.52000000000001,280.0,105.04000000000002,225.04,100.96,262.5,875.2,473.22,1232.55,1049.6
+26.260000000000005,210.0,78.78,281.3,100.96,262.5,656.4,717.0,1485.0,262.40000000000003
+78.78,140.0,131.3,225.04,126.2,262.5,1094.0,960.78,994.95,262.40000000000003
+78.78,280.0,105.04000000000002,112.52,100.96,262.5,875.2,473.22,1232.55,787.1999999999999
+131.3,350.0,0.0,112.52,25.24,262.5,1094.0,1434.0,1485.0,787.1999999999999
+78.78,70.0,131.3,225.04,75.72,262.5,875.2,717.0,1232.55,524.8000000000001
+78.78,280.0,78.78,281.3,75.72,262.5,1094.0,717.0,994.95,787.1999999999999
+26.260000000000005,280.0,105.04000000000002,225.04,100.96,262.5,656.4,239.478,994.95,787.1999999999999
+131.3,210.0,0.0,281.3,0.0,262.5,875.2,473.22,1485.0,524.8000000000001
+105.04000000000002,70.0,52.52000000000001,281.3,100.96,262.5,656.4,717.0,1485.0,524.8000000000001
+78.78,140.0,78.78,281.3,126.2,262.5,218.8,473.22,1485.0,262.40000000000003
+131.3,210.0,0.0,281.3,50.48,262.5,875.2,239.478,994.95,524.8000000000001
+78.78,0.0,131.3,281.3,126.2,262.5,656.4,473.22,1485.0,524.8000000000001
+78.78,350.0,131.3,168.78,50.48,262.5,656.4,960.78,1485.0,524.8000000000001
+105.04000000000002,350.0,0.0,281.3,126.2,262.5,1094.0,239.478,1232.55,787.1999999999999
+52.52000000000001,350.0,78.78,225.04,0.0,262.5,875.2,239.478,1485.0,787.1999999999999
+105.04000000000002,280.0,78.78,225.04,25.24,262.5,1094.0,717.0,1232.55,787.1999999999999
+52.52000000000001,350.0,0.0,112.52,50.48,262.5,656.4,473.22,1485.0,0.0
+105.04000000000002,280.0,0.0,225.04,100.96,262.5,1094.0,1434.0,1485.0,1049.6
+105.04000000000002,140.0,105.04000000000002,281.3,100.96,262.5,875.2,717.0,1232.55,1049.6
+131.3,0.0,105.04000000000002,225.04,126.2,262.5,875.2,717.0,1485.0,787.1999999999999
+0.0,140.0,131.3,168.78,50.48,262.5,875.2,473.22,1485.0,524.8000000000001
+26.260000000000005,140.0,131.3,112.52,50.48,262.5,1094.0,473.22,1232.55,0.0
+131.3,140.0,131.3,112.52,126.2,262.5,1094.0,239.478,994.95,1049.6
+105.04000000000002,350.0,26.260000000000005,56.260000000000005,100.96,262.5,656.4,960.78,1485.0,262.40000000000003
+131.3,350.0,0.0,56.260000000000005,100.96,262.5,437.6,960.78,1485.0,787.1999999999999
+26.260000000000005,280.0,131.3,168.78,75.72,262.5,875.2,1190.22,1485.0,787.1999999999999
+131.3,350.0,131.3,168.78,75.72,262.5,1094.0,717.0,742.5,787.1999999999999
+78.78,350.0,131.3,56.260000000000005,100.96,262.5,437.6,473.22,1485.0,524.8000000000001
+78.78,280.0,26.260000000000005,281.3,75.72,262.5,656.4,717.0,1232.55,787.1999999999999
+131.3,350.0,52.52000000000001,0.0,75.72,262.5,875.2,473.22,1232.55,0.0
+131.3,210.0,0.0,225.04,100.96,262.5,1094.0,960.78,1232.55,524.8000000000001
+105.04000000000002,0.0,78.78,281.3,50.48,262.5,875.2,239.478,1232.55,524.8000000000001
+0.0,350.0,0.0,225.04,75.72,262.5,875.2,960.78,1485.0,1049.6
+78.78,350.0,131.3,168.78,126.2,262.5,1094.0,717.0,994.95,1049.6
+131.3,210.0,131.3,56.260000000000005,50.48,262.5,1094.0,960.78,1232.55,262.40000000000003
+52.52000000000001,280.0,52.52000000000001,225.04,126.2,262.5,875.2,1434.0,1485.0,787.1999999999999
+105.04000000000002,280.0,52.52000000000001,112.52,75.72,262.5,437.6,239.478,1485.0,1049.6
+131.3,0.0,52.52000000000001,225.04,50.48,262.5,875.2,473.22,1485.0,0.0
+105.04000000000002,280.0,131.3,112.52,50.48,262.5,1094.0,473.22,490.05,0.0
+131.3,140.0,78.78,168.78,100.96,262.5,437.6,717.0,1232.55,0.0
+26.260000000000005,210.0,78.78,225.04,100.96,262.5,1094.0,473.22,742.5,524.8000000000001
+131.3,210.0,105.04000000000002,225.04,50.48,262.5,875.2,1190.22,994.95,0.0
+105.0,280.0,105.0,225.0,100.0,262.5,875.0,0.0,0.0,1050.0
+105.0,280.0,105.0,225.0,100.0,262.5,875.0,1435.0,1485.0,1050.0
+130.0,140.0,130.0,280.0,100.0,262.5,1095.0,240.0,490.0,262.5
+25.0,140.0,52.5,55.0,100.0,262.5,1095.0,472.5,1232.5,0.0
+130.0,350.0,0.0,112.5,50.0,262.5,655.0,960.0,1485.0,1050.0
+52.5,210.0,130.0,225.0,75.0,262.5,1095.0,240.0,1232.5,525.0
+25.0,280.0,52.5,225.0,75.0,262.5,875.0,472.5,1232.5,262.5
diff -r 64294f757d70 -r ac296a9146df test-data/calibrator.input.sampling.tsv
--- a/test-data/calibrator.input.sampling.tsv	Fri Nov 22 11:39:27 2024 +0000
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,343 +0,0 @@
-	Mg-glutamate	K-glutamate	Spermidine	3-PGA	NTP	HEPES	Amino acid	DNA 1	DNA 2	PEG-8000
-0	105.04000000000002	350.0	52.52000000000001	168.78	100.96	262.5	1094.0	239.478	1485.0	524.8000000000001
-1	131.3	350.0	78.78	225.04	75.72	262.5	875.2	239.478	1232.55	524.8000000000001
-2	52.52000000000001	210.0	131.3	112.52	50.48	262.5	1094.0	239.478	1485.0	524.8000000000001
-3	105.04000000000002	280.0	105.04000000000002	225.04	50.48	262.5	1094.0	960.78	1485.0	524.8000000000001
-4	105.04000000000002	210.0	105.04000000000002	281.3	126.2	262.5	1094.0	717.0	994.95	262.40000000000003
-5	52.52000000000001	350.0	131.3	168.78	50.48	262.5	875.2	473.22	1232.55	262.40000000000003
-6	105.04000000000002	350.0	105.04000000000002	168.78	75.72	262.5	1094.0	717.0	994.95	0.0
-7	52.52000000000001	280.0	105.04000000000002	225.04	100.96	262.5	875.2	473.22	1232.55	1049.6
-8	26.260000000000005	210.0	78.78	281.3	100.96	262.5	656.4	717.0	1485.0	262.40000000000003
-9	78.78	140.0	131.3	225.04	126.2	262.5	1094.0	960.78	994.95	262.40000000000003
-10	78.78	280.0	105.04000000000002	112.52	100.96	262.5	875.2	473.22	1232.55	787.1999999999999
-11	131.3	350.0	0.0	112.52	25.24	262.5	1094.0	1434.0	1485.0	787.1999999999999
-12	78.78	70.0	131.3	225.04	75.72	262.5	875.2	717.0	1232.55	524.8000000000001
-13	78.78	280.0	78.78	281.3	75.72	262.5	1094.0	717.0	994.95	787.1999999999999
-14	26.260000000000005	280.0	105.04000000000002	225.04	100.96	262.5	656.4	239.478	994.95	787.1999999999999
-15	131.3	210.0	0.0	281.3	0.0	262.5	875.2	473.22	1485.0	524.8000000000001
-16	105.04000000000002	70.0	52.52000000000001	281.3	100.96	262.5	656.4	717.0	1485.0	524.8000000000001
-17	78.78	140.0	78.78	281.3	126.2	262.5	218.8	473.22	1485.0	262.40000000000003
-18	131.3	210.0	0.0	281.3	50.48	262.5	875.2	239.478	994.95	524.8000000000001
-19	78.78	0.0	131.3	281.3	126.2	262.5	656.4	473.22	1485.0	524.8000000000001
-20	78.78	350.0	131.3	168.78	50.48	262.5	656.4	960.78	1485.0	524.8000000000001
-21	105.04000000000002	350.0	0.0	281.3	126.2	262.5	1094.0	239.478	1232.55	787.1999999999999
-22	52.52000000000001	350.0	78.78	225.04	0.0	262.5	875.2	239.478	1485.0	787.1999999999999
-23	105.04000000000002	280.0	78.78	225.04	25.24	262.5	1094.0	717.0	1232.55	787.1999999999999
-24	52.52000000000001	350.0	0.0	112.52	50.48	262.5	656.4	473.22	1485.0	0.0
-25	105.04000000000002	280.0	0.0	225.04	100.96	262.5	1094.0	1434.0	1485.0	1049.6
-26	105.04000000000002	140.0	105.04000000000002	281.3	100.96	262.5	875.2	717.0	1232.55	1049.6
-27	131.3	0.0	105.04000000000002	225.04	126.2	262.5	875.2	717.0	1485.0	787.1999999999999
-28	0.0	140.0	131.3	168.78	50.48	262.5	875.2	473.22	1485.0	524.8000000000001
-29	26.260000000000005	140.0	131.3	112.52	50.48	262.5	1094.0	473.22	1232.55	0.0
-30	131.3	140.0	131.3	112.52	126.2	262.5	1094.0	239.478	994.95	1049.6
-31	105.04000000000002	350.0	26.260000000000005	56.260000000000005	100.96	262.5	656.4	960.78	1485.0	262.40000000000003
-32	131.3	350.0	0.0	56.260000000000005	100.96	262.5	437.6	960.78	1485.0	787.1999999999999
-33	26.260000000000005	280.0	131.3	168.78	75.72	262.5	875.2	1190.22	1485.0	787.1999999999999
-34	131.3	350.0	131.3	168.78	75.72	262.5	1094.0	717.0	742.5	787.1999999999999
-35	78.78	350.0	131.3	56.260000000000005	100.96	262.5	437.6	473.22	1485.0	524.8000000000001
-36	78.78	280.0	26.260000000000005	281.3	75.72	262.5	656.4	717.0	1232.55	787.1999999999999
-37	131.3	350.0	52.52000000000001	0.0	75.72	262.5	875.2	473.22	1232.55	0.0
-38	131.3	210.0	0.0	225.04	100.96	262.5	1094.0	960.78	1232.55	524.8000000000001
-39	105.04000000000002	0.0	78.78	281.3	50.48	262.5	875.2	239.478	1232.55	524.8000000000001
-40	0.0	350.0	0.0	225.04	75.72	262.5	875.2	960.78	1485.0	1049.6
-41	78.78	350.0	131.3	168.78	126.2	262.5	1094.0	717.0	994.95	1049.6
-42	131.3	210.0	131.3	56.260000000000005	50.48	262.5	1094.0	960.78	1232.55	262.40000000000003
-43	52.52000000000001	280.0	52.52000000000001	225.04	126.2	262.5	875.2	1434.0	1485.0	787.1999999999999
-44	105.04000000000002	280.0	52.52000000000001	112.52	75.72	262.5	437.6	239.478	1485.0	1049.6
-45	131.3	0.0	52.52000000000001	225.04	50.48	262.5	875.2	473.22	1485.0	0.0
-46	105.04000000000002	280.0	131.3	112.52	50.48	262.5	1094.0	473.22	490.05	0.0
-47	131.3	140.0	78.78	168.78	100.96	262.5	437.6	717.0	1232.55	0.0
-48	26.260000000000005	210.0	78.78	225.04	100.96	262.5	1094.0	473.22	742.5	524.8000000000001
-49	131.3	210.0	105.04000000000002	225.04	50.48	262.5	875.2	1190.22	994.95	0.0
-50	105.0	280.0	105.0	225.0	100.0	262.5	875.0	0.0	0.0	1050.0
-51	105.0	280.0	105.0	225.0	100.0	262.5	875.0	1435.0	1485.0	1050.0
-52	130.0	140.0	130.0	280.0	100.0	262.5	1095.0	240.0	490.0	262.5
-53	25.0	140.0	52.5	55.0	100.0	262.5	1095.0	472.5	1232.5	0.0
-54	130.0	350.0	0.0	112.5	50.0	262.5	655.0	960.0	1485.0	1050.0
-55	52.5	210.0	130.0	225.0	75.0	262.5	1095.0	240.0	1232.5	525.0
-56	25.0	280.0	52.5	225.0	75.0	262.5	875.0	472.5	1232.5	262.5
-57	105.04000000000002	350.0	52.52000000000001	168.78	100.96	262.5	1094.0	239.478	1485.0	524.8000000000001
-58	131.3	350.0	78.78	225.04	75.72	262.5	875.2	239.478	1232.55	524.8000000000001
-59	52.52000000000001	210.0	131.3	112.52	50.48	262.5	1094.0	239.478	1485.0	524.8000000000001
-60	105.04000000000002	280.0	105.04000000000002	225.04	50.48	262.5	1094.0	960.78	1485.0	524.8000000000001
-61	105.04000000000002	210.0	105.04000000000002	281.3	126.2	262.5	1094.0	717.0	994.95	262.40000000000003
-62	52.52000000000001	350.0	131.3	168.78	50.48	262.5	875.2	473.22	1232.55	262.40000000000003
-63	105.04000000000002	350.0	105.04000000000002	168.78	75.72	262.5	1094.0	717.0	994.95	0.0
-64	52.52000000000001	280.0	105.04000000000002	225.04	100.96	262.5	875.2	473.22	1232.55	1049.6
-65	26.260000000000005	210.0	78.78	281.3	100.96	262.5	656.4	717.0	1485.0	262.40000000000003
-66	78.78	140.0	131.3	225.04	126.2	262.5	1094.0	960.78	994.95	262.40000000000003
-67	78.78	280.0	105.04000000000002	112.52	100.96	262.5	875.2	473.22	1232.55	787.1999999999999
-68	131.3	350.0	0.0	112.52	25.24	262.5	1094.0	1434.0	1485.0	787.1999999999999
-69	78.78	70.0	131.3	225.04	75.72	262.5	875.2	717.0	1232.55	524.8000000000001
-70	78.78	280.0	78.78	281.3	75.72	262.5	1094.0	717.0	994.95	787.1999999999999
-71	26.260000000000005	280.0	105.04000000000002	225.04	100.96	262.5	656.4	239.478	994.95	787.1999999999999
-72	131.3	210.0	0.0	281.3	0.0	262.5	875.2	473.22	1485.0	524.8000000000001
-73	105.04000000000002	70.0	52.52000000000001	281.3	100.96	262.5	656.4	717.0	1485.0	524.8000000000001
-74	78.78	140.0	78.78	281.3	126.2	262.5	218.8	473.22	1485.0	262.40000000000003
-75	131.3	210.0	0.0	281.3	50.48	262.5	875.2	239.478	994.95	524.8000000000001
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