Add dataset dataset_79 (#155)

* added dataset dataset_79

* Preprocessing draft_43009

* adapted name, dataset comment [no ci]

* [no ci] set IDs for newly submitted datasets: 0400; previously draft_43009

---------

Co-authored-by: Shuo Han, Will Van Treuren, Curt R. Fischer, Bryan D. Merrill, Brian C. DeFelice, Juan M. Sanchez, Steven K. Higginbottom, Leah Guthrie, Lalla A. Fall, Dylan Dodd, Michael A. Fischbach & Justin L. Sonnenburg <No Mail provided>
Co-authored-by: Github Actions <[email protected]>
Co-authored-by: Fleming Kretschmer <[email protected]>

processed_data/0400/0400_gradient.tsv

@@ -0,0 +1,5 @@
+t [min]	flow rate [ml/min]	A [%]	B [%]
+0	0.35	99.5	0.5
+4	0.35	30	70
+4.5	0.35	2	98
+5.4	0.35	2	98

processed_data/0400/0400_info.tsv

@@ -0,0 +1,2 @@
+id	url	source	comment	authors	name	missing information	mail
+0400	10.1038/s41586-021-03707-9		Submitted by Fangyuan Sun	Shuo Han, Will Van Treuren, Curt R. Fischer, Bryan D. Merrill, Brian C. DeFelice, Juan M. Sanchez, Steven K. Higginbottom, Leah Guthrie, Lalla A. Fall, Dylan Dodd, Michael A. Fischbach & Justin L. Sonnenburg	ROASMI_79		

processed_data/0400/0400_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
+0400	Waters ACQUITY UPLC HSS C18	L1	100	2.1	1.7	40	0.35	0.63	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	100	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	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	2	98	0	0

processed_data/0400/0400_validation_qspr_outliers.tsv

@@ -0,0 +1,16 @@
+id	error
+0400_00189	1.692086484131993
+0400_00199	1.5948259145955417
+0400_00210	1.5480072456790157
+0400_00237	1.4142456577099356
+0400_00258	2.210622257943214
+0400_00263	1.9668395430613672
+0400_00270	1.4212727948077197
+0400_00273	1.845387190774137
+0400_00353	1.3423736495913519
+0400_00360	1.5424770889886814
+0400_00362	1.9303840240795485
+0400_00433	2.170064035998653
+0400_00450	1.5864795121594493
+0400_00458	1.5733331451978976
+0400_00475	1.400327755532437

processed_data/studies.tsv

@@ -396,3 +396,4 @@ id	name	url	pmid	source	method.type	comment	missing information	authors	mail
 0397	ROASMI_68	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	
 0398	ROASMI_19	10.1016/j.chroma.2011.01.060				Submitted by Fangyuan Sun		David R. Baker a, Barbara Kasprzyk-Hordern 	
 0399	ROASMI_52	10.1016/j.chroma.2012.12.030				Submitted by Fangyuan Sun		R. Diaz, M. Ibáñez, J.V. Sancho, F. Hernández	
+0400	ROASMI_79	10.1038/s41586-021-03707-9				Submitted by Fangyuan Sun		Shuo Han, Will Van Treuren, Curt R. Fischer, Bryan D. Merrill, Brian C. DeFelice, Juan M. Sanchez, Steven K. Higginbottom, Leah Guthrie, Lalla A. Fall, Dylan Dodd, Michael A. Fischbach & Justin L. Sonnenburg	

raw_data/0400/0400_gradient.tsv

@@ -0,0 +1,5 @@
+t [min]	flow rate [ml/min]	A [%]	B [%]
+0	0.35	99.5	0.5
+4	0.35	30	70
+4.5	0.35	2	98
+5.4	0.35	2	98

raw_data/0400/0400_info.tsv

@@ -0,0 +1,2 @@
+id	url	source	comment	authors	name	missing information	mail
+0400	10.1038/s41586-021-03707-9		Submitted by Fangyuan Sun	Shuo Han, Will Van Treuren, Curt R. Fischer, Bryan D. Merrill, Brian C. DeFelice, Juan M. Sanchez, Steven K. Higginbottom, Leah Guthrie, Lalla A. Fall, Dylan Dodd, Michael A. Fischbach & Justin L. Sonnenburg	ROASMI_79		

raw_data/0400/0400_metadata.tsv

@@ -0,0 +1,2 @@
+id	column.name	column.usp.code	column.length	column.id	column.particle.size	column.temperature	column.flowrate	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	eluent.A.h2o.unit	eluent.A.meoh.unit	eluent.B.h2o.unit	eluent.B.meoh.unit
+0400	Waters ACQUITY UPLC HSS C18	L1	100.0	2.1	1.7	40.0	0.35	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	100	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	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	2.0	98.0	0	0	%	%	%	%

raw_data/0400/0400_metadata.yaml

@@ -0,0 +1,30 @@
+column:
+  name: Waters ACQUITY UPLC HSS C18
+  id: 2.1
+  temperature: 40
+  flowrate: 0.35
+  usp.code: L1
+  length: 100
+  particle.size: '1.7'
+eluent:
+  A:
+    h2o:
+      value: 100
+      unit: '%'
+    formic:
+      value: 0.1
+      unit: '%'
+    meoh:
+      value: 0
+      unit: '%'
+  B:
+    h2o:
+      value: 0
+      unit: '%'
+    formic:
+      value: 0.1
+      unit: '%'
+    meoh:
+      value: 100
+      unit: '%'
+id: '0400'