# 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 @@
-
-
+
-
+
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 @@
- 2.5.2
+ 2.6.0
0
@@ -9,13 +9,7 @@
-
- @unpublished{icfree
- author = {Joan Hérisson, Yorgo El Moubayed},
- title = {{icfree}},
- url = {https://github.com/brsynth/icfree-ml/},
- }
-
+ 10.1101/2024.10.28.619828
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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-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
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-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
-131.3,140.0,78.78,168.78,100.96,262.5,437.6,717.0,1232.55,0.0,9296,9296.0
-26.260000000000005,210.0,78.78,225.04,100.96,262.5,1094.0,473.22,742.5,524.8000000000001,3814,3814.0
-131.3,210.0,105.04000000000002,225.04,50.48,262.5,875.2,1190.22,994.95,0.0,5022,5022.0
-105.0,280.0,105.0,225.0,100.0,262.5,875.0,0.0,0.0,1050.0,2022,2022.0
-105.0,280.0,105.0,225.0,100.0,262.5,875.0,1435.0,1485.0,1050.0,5467,5467.0
-130.0,140.0,130.0,280.0,100.0,262.5,1095.0,240.0,490.0,262.5,2130,2130.0
-25.0,140.0,52.5,55.0,100.0,262.5,1095.0,472.5,1232.5,0.0,6330,6330.0
-130.0,350.0,0.0,112.5,50.0,262.5,655.0,960.0,1485.0,1050.0,7080,7080.0
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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 @@
-Unnamed: 0,Mg-glutamate,K-glutamate,Spermidine,3-PGA,NTP,HEPES,Amino acid,DNA 1,DNA 2,PEG-8000
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-252,52.52000000000001,350.0,0.0,112.52,50.48,262.5,656.4,473.22,1485.0,0.0
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+131.3,210.0,105.04000000000002,225.04,50.48,262.5,875.2,1190.22,994.95,0.0
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+25.0,140.0,52.5,55.0,100.0,262.5,1095.0,472.5,1232.5,0.0
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+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
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+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
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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
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+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
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+131.3,210.0,105.04000000000002,225.04,50.48,262.5,875.2,1190.22,994.95,0.0
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+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
-76 78.78 0.0 131.3 281.3 126.2 262.5 656.4 473.22 1485.0 524.8000000000001
-77 78.78 350.0 131.3 168.78 50.48 262.5 656.4 960.78 1485.0 524.8000000000001
-78 105.04000000000002 350.0 0.0 281.3 126.2 262.5 1094.0 239.478 1232.55 787.1999999999999
-79 52.52000000000001 350.0 78.78 225.04 0.0 262.5 875.2 239.478 1485.0 787.1999999999999
-80 105.04000000000002 280.0 78.78 225.04 25.24 262.5 1094.0 717.0 1232.55 787.1999999999999
-81 52.52000000000001 350.0 0.0 112.52 50.48 262.5 656.4 473.22 1485.0 0.0
-82 105.04000000000002 280.0 0.0 225.04 100.96 262.5 1094.0 1434.0 1485.0 1049.6
-83 105.04000000000002 140.0 105.04000000000002 281.3 100.96 262.5 875.2 717.0 1232.55 1049.6
-84 131.3 0.0 105.04000000000002 225.04 126.2 262.5 875.2 717.0 1485.0 787.1999999999999
-85 0.0 140.0 131.3 168.78 50.48 262.5 875.2 473.22 1485.0 524.8000000000001
-86 26.260000000000005 140.0 131.3 112.52 50.48 262.5 1094.0 473.22 1232.55 0.0
-87 131.3 140.0 131.3 112.52 126.2 262.5 1094.0 239.478 994.95 1049.6
-88 105.04000000000002 350.0 26.260000000000005 56.260000000000005 100.96 262.5 656.4 960.78 1485.0 262.40000000000003
-89 131.3 350.0 0.0 56.260000000000005 100.96 262.5 437.6 960.78 1485.0 787.1999999999999
-90 26.260000000000005 280.0 131.3 168.78 75.72 262.5 875.2 1190.22 1485.0 787.1999999999999
-91 131.3 350.0 131.3 168.78 75.72 262.5 1094.0 717.0 742.5 787.1999999999999
-92 78.78 350.0 131.3 56.260000000000005 100.96 262.5 437.6 473.22 1485.0 524.8000000000001
-93 78.78 280.0 26.260000000000005 281.3 75.72 262.5 656.4 717.0 1232.55 787.1999999999999
-94 131.3 350.0 52.52000000000001 0.0 75.72 262.5 875.2 473.22 1232.55 0.0
-95 131.3 210.0 0.0 225.04 100.96 262.5 1094.0 960.78 1232.55 524.8000000000001
-96 105.04000000000002 0.0 78.78 281.3 50.48 262.5 875.2 239.478 1232.55 524.8000000000001
-97 0.0 350.0 0.0 225.04 75.72 262.5 875.2 960.78 1485.0 1049.6
-98 78.78 350.0 131.3 168.78 126.2 262.5 1094.0 717.0 994.95 1049.6
-99 131.3 210.0 131.3 56.260000000000005 50.48 262.5 1094.0 960.78 1232.55 262.40000000000003
-100 52.52000000000001 280.0 52.52000000000001 225.04 126.2 262.5 875.2 1434.0 1485.0 787.1999999999999
-101 105.04000000000002 280.0 52.52000000000001 112.52 75.72 262.5 437.6 239.478 1485.0 1049.6
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