Add dataset ACQUITY_UPLC_HSSC18_QTOF_20min (#163)

* added dataset ACQUITY_UPLC_HSSC18_QTOF_20min

* Preprocessing draft_01362

* [skip ci] handled missing information, dataset source and comment

* [no ci] set IDs for newly submitted datasets: 0394; previously draft_01362

---------

Co-authored-by: n/a <No Mail provided>
Co-authored-by: Github Actions <[email protected]>
Co-authored-by: Fleming Kretschmer <[email protected]>

processed_data/0394/0394_gradient.tsv

@@ -0,0 +1,7 @@
+t [min]	flow rate [ml/min]	A [%]	B [%]
+0	0.4	95	5
+1.5	0.4	95	5
+12	0.4	5	95
+14	0.4	5	95
+14.01	0.4	0	100
+17	0.4	0	100

processed_data/0394/0394_info.tsv

@@ -0,0 +1,2 @@
+id	url	source	comment	authors	name	missing information	mail
+0394		PredRet	Submitted by Fangyuan Sun		ACQUITY_UPLC_HSSC18_QTOF_20min	temperature, column id, column length, column particle size	

processed_data/0394/0394_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.acn.unit	eluent.B.h2o.unit	eluent.B.acn.unit	column.t0
+0394	Waters ACQUITY UPLC HSS T3	L1					0.4	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			95.0	5.0	0	0	0.0	100.0	0	0	%	%	%	%	

processed_data/0394/0394_validation_qspr_outliers.tsv

@@ -0,0 +1,21 @@
+id	error
+0394_00008	3.883192219772844
+0394_00009	3.6861137116131775
+0394_00010	3.2338799777486225
+0394_00066	3.3281732524085403
+0394_00078	3.5849689890399246
+0394_00099	3.1343640100372143
+0394_00100	3.5547927988104924
+0394_00122	4.45006089502506
+0394_00124	5.418168460686391
+0394_00125	3.5299891073089285
+0394_00127	4.7472249247931515
+0394_00130	5.082500055319766
+0394_00137	4.185309368206189
+0394_00139	3.7075629295001926
+0394_00140	3.134919554267909
+0394_00142	3.337952651218683
+0394_00144	4.727312614474081
+0394_00161	5.0358766953265075
+0394_00162	4.244497323982877
+0394_00176	4.918012503025391

processed_data/studies.tsv

@@ -390,3 +390,4 @@ id	name	url	pmid	source	method.type	comment	missing information	authors	mail
 0391	Brungs_MCE			MZmine	RP			C. Brungs, R. Schmid, T. Pluskal	
 0392	UIUC_Carver			Dataset - La Frano	RP			M. R. La Frano	
 0393	SQFZ_injection	10.1016/j.jpba.2012.10.024				Submitted by Fangyuan Sun		Meng-Hua Liu, Xin Tong, Jin-Xu Wang, Wei Zou, Hui Cao, Wei-Wei Su	
+0394	ACQUITY_UPLC_HSSC18_QTOF_20min			PredRet		Submitted by Fangyuan Sun	temperature, column id, column length, column particle size		

raw_data/0394/0394_gradient.tsv

@@ -0,0 +1,7 @@
+t [min]	flow rate [ml/min]	A [%]	B [%]
+0	0.4	95	5
+1.5	0.4	95	5
+12	0.4	5	95
+14	0.4	5	95
+14.01	0.4	0	100
+17	0.4	0	100

raw_data/0394/0394_info.tsv

@@ -0,0 +1,2 @@
+id	url	source	comment	authors	name	missing information	mail
+0394		PredRet	Submitted by Fangyuan Sun		ACQUITY_UPLC_HSSC18_QTOF_20min	temperature, column id, column length, column particle size	

raw_data/0394/0394_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.acn.unit	eluent.B.h2o.unit	eluent.B.acn.unit
+0394	Waters ACQUITY UPLC HSS T3	L1					0.4	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			95.0	5.0	0	0	0.0	100.0	0	0	%	%	%	%

raw_data/0394/0394_metadata.yaml

@@ -0,0 +1,26 @@
+column:
+  name: Waters ACQUITY UPLC HSS T3
+  flowrate: 0.4
+  usp.code: L1
+eluent:
+  A:
+    h2o:
+      value: 100
+      unit: '%'
+    acn:
+      value: 0
+      unit: '%'
+    formic:
+      value: 0.1
+      unit: '%'
+  B:
+    h2o:
+      value: 0
+      unit: '%'
+    acn:
+      value: 100
+      unit: '%'
+    formic:
+      value: 0.1
+      unit: '%'
+id: '0394'