Preprocessing 77293

michaelwitting · Apr 8, 2024 · 7e2d8ca · 7e2d8ca
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Showing 22 changed files with 8,452 additions and 1,537 deletions.
diff --git a/processed_data/77293/77293_descriptors_canonical_success.tsv b/processed_data/77293/77293_descriptors_canonical_success.tsv
diff --git a/processed_data/77293/77293_descriptors_isomeric_success.tsv b/processed_data/77293/77293_descriptors_isomeric_success.tsv
diff --git a/processed_data/77293/77293_fingerprints_ecfp6_canonical_success.tsv b/processed_data/77293/77293_fingerprints_ecfp6_canonical_success.tsv
diff --git a/processed_data/77293/77293_fingerprints_ecfp6_isomeric_success.tsv b/processed_data/77293/77293_fingerprints_ecfp6_isomeric_success.tsv
diff --git a/processed_data/77293/77293_fingerprints_maccs_canonical_success.tsv b/processed_data/77293/77293_fingerprints_maccs_canonical_success.tsv
diff --git a/processed_data/77293/77293_fingerprints_maccs_isomeric_success.tsv b/processed_data/77293/77293_fingerprints_maccs_isomeric_success.tsv
diff --git a/processed_data/77293/77293_fingerprints_pubchem_canonical_success.tsv b/processed_data/77293/77293_fingerprints_pubchem_canonical_success.tsv
diff --git a/processed_data/77293/77293_fingerprints_pubchem_isomeric_success.tsv b/processed_data/77293/77293_fingerprints_pubchem_isomeric_success.tsv
diff --git a/processed_data/77293/77293_gradient.tsv b/processed_data/77293/77293_gradient.tsv
@@ -0,0 +1,8 @@
+t [min]	flow rate [ml/min]	A [%]	B [%]
+0	0.3	99.5	0.5
+0.1	0.3	99.5	0.5
+10	0.4	20	80
+10.1	0.4	0.5	99.5
+12	0.4	99.5	0.5
+12.1	0.4	99.5	0.5
+14.5	0.3	99.5	0.5
diff --git a/processed_data/77293/77293_info.tsv b/processed_data/77293/77293_info.tsv
@@ -0,0 +1,2 @@
+id	url	source	comment	authors	name	missing information	mail
+77293				Michael La Frano	UIUC_Carver		
diff --git a/processed_data/77293/77293_metadata.tsv b/processed_data/77293/77293_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
+77293	Waters ACQUITY Premier BEH C18	L1	100	2.1	1.7	40	0.3	0.735	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			99.5	0.5	0	0	99.5	0.5	0	0
diff --git a/processed_data/77293/77293_report_canonical.pdf b/processed_data/77293/77293_report_canonical.pdf
diff --git a/processed_data/77293/77293_report_isomeric.pdf b/processed_data/77293/77293_report_isomeric.pdf
diff --git a/processed_data/77293/77293_rtdata_canonical_success.tsv b/processed_data/77293/77293_rtdata_canonical_success.tsv
diff --git a/processed_data/77293/77293_rtdata_isomeric_failed.tsv b/processed_data/77293/77293_rtdata_isomeric_failed.tsv
diff --git a/processed_data/77293/77293_rtdata_isomeric_success.tsv b/processed_data/77293/77293_rtdata_isomeric_success.tsv
diff --git a/processed_data/77293/77293_validation_qspr_outliers.tsv b/processed_data/77293/77293_validation_qspr_outliers.tsv
@@ -0,0 +1,31 @@
+id	error
+77293_00017	2.1261861314521813
+77293_00024	1.9383503247332428
+77293_00058	2.4382397738835673
+77293_00059	2.041543500007524
+77293_00074	1.8974434581584667
+77293_00101	1.8862707193250725
+77293_00174	3.0376845578108087
+77293_00200	9.227714341888172
+77293_00210	4.502707582159161
+77293_00214	2.194269407803141
+77293_00216	2.416460569387083
+77293_00227	3.520600724315889
+77293_00228	3.062888667841958
+77293_00233	1.889502974193011
+77293_00257	2.086604828016669
+77293_00318	2.503263779360313
+77293_00321	3.2036543853767956
+77293_00342	4.79917825605605
+77293_00365	2.3765560871450946
+77293_00431	2.4833086220435536
+77293_00529	2.4069484676482396
+77293_00574	2.7393852958345626
+77293_00586	9.616153949707964
+77293_00602	2.3471465993775293
+77293_00612	1.8779072497806157
+77293_00623	4.006380838730218
+77293_00641	2.0364616868609198
+77293_00693	1.8365487052162743
+77293_00727	1.8167426338665293
+77293_00756	1.9773536614895564