Merge branch 'master' into new_data_ROASMI_84

michaelwitting · Oct 14, 2024 · ce27e08 · ce27e08
2 parents 13f5328 + 586c518
commit ce27e08
Show file tree

Hide file tree

Showing 726 changed files with 71,562 additions and 0 deletions.
diff --git a/processed_data/0396/0396_descriptors_canonical_success.tsv b/processed_data/0396/0396_descriptors_canonical_success.tsv
diff --git a/processed_data/0396/0396_descriptors_isomeric_success.tsv b/processed_data/0396/0396_descriptors_isomeric_success.tsv
diff --git a/processed_data/0396/0396_fingerprints_ecfp6_canonical_success.tsv b/processed_data/0396/0396_fingerprints_ecfp6_canonical_success.tsv
diff --git a/processed_data/0396/0396_fingerprints_ecfp6_isomeric_success.tsv b/processed_data/0396/0396_fingerprints_ecfp6_isomeric_success.tsv
diff --git a/processed_data/0396/0396_fingerprints_maccs_canonical_success.tsv b/processed_data/0396/0396_fingerprints_maccs_canonical_success.tsv
diff --git a/processed_data/0396/0396_fingerprints_maccs_isomeric_success.tsv b/processed_data/0396/0396_fingerprints_maccs_isomeric_success.tsv
diff --git a/processed_data/0396/0396_fingerprints_pubchem_canonical_success.tsv b/processed_data/0396/0396_fingerprints_pubchem_canonical_success.tsv
diff --git a/processed_data/0396/0396_fingerprints_pubchem_isomeric_success.tsv b/processed_data/0396/0396_fingerprints_pubchem_isomeric_success.tsv
diff --git a/processed_data/0396/0396_gradient.tsv b/processed_data/0396/0396_gradient.tsv
@@ -0,0 +1,6 @@
+t [min]	flow rate [ml/min]	A [%]	B [%]
+0.5	0.3	95	5
+3.5	0.3	80	20
+5.5	0.3	75	25
+7	0.3	43	57
+8	0.3	10	90
diff --git a/processed_data/0396/0396_info.tsv b/processed_data/0396/0396_info.tsv
@@ -0,0 +1,2 @@
+id	url	source	comment	authors	name	missing information	mail
+0396	10.1016/j.chroma.2013.03.006		Submitted by Fangyuan Sun	Alessandro Musenga, David A. Cowan	ROASMI_55		
diff --git a/processed_data/0396/0396_metadata.tsv b/processed_data/0396/0396_metadata.tsv
@@ -0,0 +1,2 @@
+id	column.name	column.usp.code	column.length	column.id	column.particle.size	column.temperature	column.flowrate	column.t0	eluent.A.h2o	eluent.A.meoh	eluent.A.acn	eluent.A.iproh	eluent.A.acetone	eluent.A.hex	eluent.A.chcl3	eluent.A.ch2cl2	eluent.A.hept	eluent.A.formic	eluent.A.formic.unit	eluent.A.acetic	eluent.A.acetic.unit	eluent.A.trifluoroacetic	eluent.A.trifluoroacetic.unit	eluent.A.phosphor	eluent.A.phosphor.unit	eluent.A.nh4ac	eluent.A.nh4ac.unit	eluent.A.nh4form	eluent.A.nh4form.unit	eluent.A.nh4carb	eluent.A.nh4carb.unit	eluent.A.nh4bicarb	eluent.A.nh4bicarb.unit	eluent.A.nh4f	eluent.A.nh4f.unit	eluent.A.nh4oh	eluent.A.nh4oh.unit	eluent.A.trieth	eluent.A.trieth.unit	eluent.A.triprop	eluent.A.triprop.unit	eluent.A.tribut	eluent.A.tribut.unit	eluent.A.nndimethylhex	eluent.A.nndimethylhex.unit	eluent.A.medronic	eluent.A.medronic.unit	eluent.A.pH	eluent.B.h2o	eluent.B.meoh	eluent.B.acn	eluent.B.iproh	eluent.B.acetone	eluent.B.hex	eluent.B.chcl3	eluent.B.ch2cl2	eluent.B.hept	eluent.B.formic	eluent.B.formic.unit	eluent.B.acetic	eluent.B.acetic.unit	eluent.B.trifluoroacetic	eluent.B.trifluoroacetic.unit	eluent.B.phosphor	eluent.B.phosphor.unit	eluent.B.nh4ac	eluent.B.nh4ac.unit	eluent.B.nh4form	eluent.B.nh4form.unit	eluent.B.nh4carb	eluent.B.nh4carb.unit	eluent.B.nh4bicarb	eluent.B.nh4bicarb.unit	eluent.B.nh4f	eluent.B.nh4f.unit	eluent.B.nh4oh	eluent.B.nh4oh.unit	eluent.B.trieth	eluent.B.trieth.unit	eluent.B.triprop	eluent.B.triprop.unit	eluent.B.tribut	eluent.B.tribut.unit	eluent.B.nndimethylhex	eluent.B.nndimethylhex.unit	eluent.B.medronic	eluent.B.medronic.unit	eluent.B.pH	eluent.C.h2o	eluent.C.meoh	eluent.C.acn	eluent.C.iproh	eluent.C.acetone	eluent.C.hex	eluent.C.chcl3	eluent.C.ch2cl2	eluent.C.hept	eluent.C.formic	eluent.C.formic.unit	eluent.C.acetic	eluent.C.acetic.unit	eluent.C.trifluoroacetic	eluent.C.trifluoroacetic.unit	eluent.C.phosphor	eluent.C.phosphor.unit	eluent.C.nh4ac	eluent.C.nh4ac.unit	eluent.C.nh4form	eluent.C.nh4form.unit	eluent.C.nh4carb	eluent.C.nh4carb.unit	eluent.C.nh4bicarb	eluent.C.nh4bicarb.unit	eluent.C.nh4f	eluent.C.nh4f.unit	eluent.C.nh4oh	eluent.C.nh4oh.unit	eluent.C.trieth	eluent.C.trieth.unit	eluent.C.triprop	eluent.C.triprop.unit	eluent.C.tribut	eluent.C.tribut.unit	eluent.C.nndimethylhex	eluent.C.nndimethylhex.unit	eluent.C.medronic	eluent.C.medronic.unit	eluent.C.pH	eluent.D.h2o	eluent.D.meoh	eluent.D.acn	eluent.D.iproh	eluent.D.acetone	eluent.D.hex	eluent.D.chcl3	eluent.D.ch2cl2	eluent.D.hept	eluent.D.formic	eluent.D.formic.unit	eluent.D.acetic	eluent.D.acetic.unit	eluent.D.trifluoroacetic	eluent.D.trifluoroacetic.unit	eluent.D.phosphor	eluent.D.phosphor.unit	eluent.D.nh4ac	eluent.D.nh4ac.unit	eluent.D.nh4form	eluent.D.nh4form.unit	eluent.D.nh4carb	eluent.D.nh4carb.unit	eluent.D.nh4bicarb	eluent.D.nh4bicarb.unit	eluent.D.nh4f	eluent.D.nh4f.unit	eluent.D.nh4oh	eluent.D.nh4oh.unit	eluent.D.trieth	eluent.D.trieth.unit	eluent.D.triprop	eluent.D.triprop.unit	eluent.D.tribut	eluent.D.tribut.unit	eluent.D.nndimethylhex	eluent.D.nndimethylhex.unit	eluent.D.medronic	eluent.D.medronic.unit	eluent.D.pH	gradient.start.A	gradient.start.B	gradient.start.C	gradient.start.D	gradient.end.A	gradient.end.B	gradient.end.C	gradient.end.D
+0396	Waters ACQUITY UPLC BEH C18	L1	50	2.1	1.7	30	0.3	0.3675	100	0	0	0	0	0	0	0	0	0.3	%	0		0		0		0		0		0		0		0		0		0		0		0		0		0			0	0	100	0	0	0	0	0	0	0	%	0		0		0		0		0		0		0		0		0		0		0		0		0		0			0	0	0	0	0	0	0	0	0	0		0		0		0		0		0		0		0		0		0		0		0		0		0		0			0	0	0	0	0	0	0	0	0	0		0		0		0		0		0		0		0		0		0		0		0		0		0		0			95	5	0	0	10	90	0	0
diff --git a/processed_data/0396/0396_report_canonical.pdf b/processed_data/0396/0396_report_canonical.pdf
diff --git a/processed_data/0396/0396_report_isomeric.pdf b/processed_data/0396/0396_report_isomeric.pdf
diff --git a/processed_data/0396/0396_rtdata_canonical_success.tsv b/processed_data/0396/0396_rtdata_canonical_success.tsv
diff --git a/processed_data/0396/0396_rtdata_isomeric_success.tsv b/processed_data/0396/0396_rtdata_isomeric_success.tsv
diff --git a/processed_data/0396/0396_validation_qspr_outliers.tsv b/processed_data/0396/0396_validation_qspr_outliers.tsv
@@ -0,0 +1,7 @@
+id	error
+0396_00040	2.2609342202720826
+0396_00073	2.2203102228539366
+0396_00074	2.3908082984934547
+0396_00104	2.0195386633166637
+0396_00118	2.6041174718261386
+0396_00123	2.0518394851079043
diff --git a/processed_data/0397/0397_descriptors_canonical_success.tsv b/processed_data/0397/0397_descriptors_canonical_success.tsv
diff --git a/processed_data/0397/0397_descriptors_isomeric_success.tsv b/processed_data/0397/0397_descriptors_isomeric_success.tsv
diff --git a/processed_data/0397/0397_fingerprints_ecfp6_canonical_success.tsv b/processed_data/0397/0397_fingerprints_ecfp6_canonical_success.tsv
diff --git a/processed_data/0397/0397_fingerprints_ecfp6_isomeric_success.tsv b/processed_data/0397/0397_fingerprints_ecfp6_isomeric_success.tsv
diff --git a/processed_data/0397/0397_fingerprints_maccs_canonical_success.tsv b/processed_data/0397/0397_fingerprints_maccs_canonical_success.tsv
diff --git a/processed_data/0397/0397_fingerprints_maccs_isomeric_success.tsv b/processed_data/0397/0397_fingerprints_maccs_isomeric_success.tsv
diff --git a/processed_data/0397/0397_fingerprints_pubchem_canonical_success.tsv b/processed_data/0397/0397_fingerprints_pubchem_canonical_success.tsv
diff --git a/processed_data/0397/0397_fingerprints_pubchem_isomeric_success.tsv b/processed_data/0397/0397_fingerprints_pubchem_isomeric_success.tsv
diff --git a/processed_data/0397/0397_gradient.tsv b/processed_data/0397/0397_gradient.tsv
@@ -0,0 +1,4 @@
+t [min]	flow rate [ml/min]	A [%]	B [%]
+0	0.46	95	5
+30	0.46	5	95
+40	0.46	5	95
diff --git a/processed_data/0397/0397_info.tsv b/processed_data/0397/0397_info.tsv
@@ -0,0 +1,2 @@
+id	url	source	comment	authors	name	missing information	mail
+0397	10.1016/j.phytochem.2014.10.005		Submitted by Fangyuan Sun	Philippe J. Eugster, Julien Boccard, Benjamin Debrus, Lise Bréant, Jean-Luc Wolfender, Sophie Martel, Pierre-Alain Carrupt	ROASMI_68		
diff --git a/processed_data/0397/0397_metadata.tsv b/processed_data/0397/0397_metadata.tsv
@@ -0,0 +1,2 @@
+id	column.name	column.usp.code	column.length	column.id	column.particle.size	column.temperature	column.flowrate	column.t0	eluent.A.h2o	eluent.A.meoh	eluent.A.acn	eluent.A.iproh	eluent.A.acetone	eluent.A.hex	eluent.A.chcl3	eluent.A.ch2cl2	eluent.A.hept	eluent.A.formic	eluent.A.formic.unit	eluent.A.acetic	eluent.A.acetic.unit	eluent.A.trifluoroacetic	eluent.A.trifluoroacetic.unit	eluent.A.phosphor	eluent.A.phosphor.unit	eluent.A.nh4ac	eluent.A.nh4ac.unit	eluent.A.nh4form	eluent.A.nh4form.unit	eluent.A.nh4carb	eluent.A.nh4carb.unit	eluent.A.nh4bicarb	eluent.A.nh4bicarb.unit	eluent.A.nh4f	eluent.A.nh4f.unit	eluent.A.nh4oh	eluent.A.nh4oh.unit	eluent.A.trieth	eluent.A.trieth.unit	eluent.A.triprop	eluent.A.triprop.unit	eluent.A.tribut	eluent.A.tribut.unit	eluent.A.nndimethylhex	eluent.A.nndimethylhex.unit	eluent.A.medronic	eluent.A.medronic.unit	eluent.A.pH	eluent.B.h2o	eluent.B.meoh	eluent.B.acn	eluent.B.iproh	eluent.B.acetone	eluent.B.hex	eluent.B.chcl3	eluent.B.ch2cl2	eluent.B.hept	eluent.B.formic	eluent.B.formic.unit	eluent.B.acetic	eluent.B.acetic.unit	eluent.B.trifluoroacetic	eluent.B.trifluoroacetic.unit	eluent.B.phosphor	eluent.B.phosphor.unit	eluent.B.nh4ac	eluent.B.nh4ac.unit	eluent.B.nh4form	eluent.B.nh4form.unit	eluent.B.nh4carb	eluent.B.nh4carb.unit	eluent.B.nh4bicarb	eluent.B.nh4bicarb.unit	eluent.B.nh4f	eluent.B.nh4f.unit	eluent.B.nh4oh	eluent.B.nh4oh.unit	eluent.B.trieth	eluent.B.trieth.unit	eluent.B.triprop	eluent.B.triprop.unit	eluent.B.tribut	eluent.B.tribut.unit	eluent.B.nndimethylhex	eluent.B.nndimethylhex.unit	eluent.B.medronic	eluent.B.medronic.unit	eluent.B.pH	eluent.C.h2o	eluent.C.meoh	eluent.C.acn	eluent.C.iproh	eluent.C.acetone	eluent.C.hex	eluent.C.chcl3	eluent.C.ch2cl2	eluent.C.hept	eluent.C.formic	eluent.C.formic.unit	eluent.C.acetic	eluent.C.acetic.unit	eluent.C.trifluoroacetic	eluent.C.trifluoroacetic.unit	eluent.C.phosphor	eluent.C.phosphor.unit	eluent.C.nh4ac	eluent.C.nh4ac.unit	eluent.C.nh4form	eluent.C.nh4form.unit	eluent.C.nh4carb	eluent.C.nh4carb.unit	eluent.C.nh4bicarb	eluent.C.nh4bicarb.unit	eluent.C.nh4f	eluent.C.nh4f.unit	eluent.C.nh4oh	eluent.C.nh4oh.unit	eluent.C.trieth	eluent.C.trieth.unit	eluent.C.triprop	eluent.C.triprop.unit	eluent.C.tribut	eluent.C.tribut.unit	eluent.C.nndimethylhex	eluent.C.nndimethylhex.unit	eluent.C.medronic	eluent.C.medronic.unit	eluent.C.pH	eluent.D.h2o	eluent.D.meoh	eluent.D.acn	eluent.D.iproh	eluent.D.acetone	eluent.D.hex	eluent.D.chcl3	eluent.D.ch2cl2	eluent.D.hept	eluent.D.formic	eluent.D.formic.unit	eluent.D.acetic	eluent.D.acetic.unit	eluent.D.trifluoroacetic	eluent.D.trifluoroacetic.unit	eluent.D.phosphor	eluent.D.phosphor.unit	eluent.D.nh4ac	eluent.D.nh4ac.unit	eluent.D.nh4form	eluent.D.nh4form.unit	eluent.D.nh4carb	eluent.D.nh4carb.unit	eluent.D.nh4bicarb	eluent.D.nh4bicarb.unit	eluent.D.nh4f	eluent.D.nh4f.unit	eluent.D.nh4oh	eluent.D.nh4oh.unit	eluent.D.trieth	eluent.D.trieth.unit	eluent.D.triprop	eluent.D.triprop.unit	eluent.D.tribut	eluent.D.tribut.unit	eluent.D.nndimethylhex	eluent.D.nndimethylhex.unit	eluent.D.medronic	eluent.D.medronic.unit	eluent.D.pH	gradient.start.A	gradient.start.B	gradient.start.C	gradient.start.D	gradient.end.A	gradient.end.B	gradient.end.C	gradient.end.D
+0397	Waters ACQUITY UPLC BEH C18	L1	150	2.1	1.7	40	0.46	0.7190217391304348	100	0	0	0	0	0	0	0	0	0.1	%	0		0		0		0		0		0		0		0		0		0		0		0		0		0			0	0	100	0	0	0	0	0	0	0.1	%	0		0		0		0		0		0		0		0		0		0		0		0		0		0			0	0	0	0	0	0	0	0	0	0		0		0		0		0		0		0		0		0		0		0		0		0		0		0			0	0	0	0	0	0	0	0	0	0		0		0		0		0		0		0		0		0		0		0		0		0		0		0			95	5	0	0	5	95	0	0
diff --git a/processed_data/0397/0397_report_canonical.pdf b/processed_data/0397/0397_report_canonical.pdf
diff --git a/processed_data/0397/0397_report_isomeric.pdf b/processed_data/0397/0397_report_isomeric.pdf