cleaned ROASMI dataset

commit ed0852f
Author: Fleming Kretschmer <fleming.kretschmer@uni-jena.de>
Date:   Fri Oct 18 15:53:20 2024 +0200

    delete duplicate dataset

commit d4c3d09
Author: Github Actions <actions@github.com>
Date:   Tue Oct 15 11:56:08 2024 +0000

    Preprocessing 0416 0417 0425

    Tasks:
      - standardize compounds: false
      - compute classyfire classes: false
      - compute descriptors: false
      - compute fingerprints: false
      - standardize metadata: true

commit 11fc27a
Author: Fleming Kretschmer <fleming.kretschmer@uni-jena.de>
Date:   Tue Oct 15 13:53:50 2024 +0200

    rm metadata to compute anew

commit 6420040
Author: Fleming Kretschmer <fleming.kretschmer@uni-jena.de>
Date:   Tue Oct 15 13:50:47 2024 +0200

    cleaned info and metadata

    - added dataset sources, method type
    - cleaned gradient files
    - added general flowrate from gradient files where possible
    - adapted missing information

commit 7dc11a5
Author: Github Actions <actions@github.com>
Date:   Tue Oct 15 09:00:53 2024 +0000

    Preprocessing 0393 0394 0395 0396 0397 0398 0399 0400 0401 0402 0403 0404 0405 0406 0407 0408 0409 0410 0411 0412 0413 0414 0415 0416 0417 0418 0419 0420 0421 0422 0423 0424 0425 0426 0427 0428 0429 0430 0431

    Tasks:
      - standardize compounds: false
      - compute classyfire classes: false
      - compute descriptors: false
      - compute fingerprints: false
      - standardize metadata: true

commit 38ae062
Author: Fleming Kretschmer <fleming.kretschmer@uni-jena.de>
Date:   Tue Oct 15 10:56:06 2024 +0200

    rm metadata to compute anew

commit 8b17e41
Author: Fleming Kretschmer <fleming.kretschmer@uni-jena.de>
Date:   Tue Oct 15 10:54:54 2024 +0200

    avoid termination of convert metadata script

commit e968644
Author: Github Actions <actions@github.com>
Date:   Tue Oct 15 08:38:14 2024 +0000

    Preprocessing 0393 0394 0395 0396 0397 0398 0399 0400 0401 0402 0403 0404 0405 0406 0407 0408 0409 0410 0411 0412 0413 0414 0415 0416 0417 0418 0419 0420 0421 0422 0423 0424 0425 0426 0427 0428 0429 0430 0431

    Tasks:
      - standardize compounds: false
      - compute classyfire classes: false
      - compute descriptors: false
      - compute fingerprints: false
      - standardize metadata: true

commit c917479
Author: Fleming Kretschmer <fleming.kretschmer@uni-jena.de>
Date:   Tue Oct 15 10:32:53 2024 +0200

    rm tsv metadata to compute anew

processed_data/0393/0393_info.tsv

@@ -1,2 +1,2 @@
-id	url	source	comment	authors	name	missing information	mail
-0393	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	SQFZ_injection		
+id	url	source	comment	authors	name	missing information	mail	method.type
+0393	10.1016/j.jpba.2012.10.024	Publication - Liu	Submitted by Fangyuan Sun	Meng-Hua Liu, Xin Tong, Jin-Xu Wang, Wei Zou, Hui Cao, Wei-Wei Su	SQFZ_injection			RP

processed_data/0393/0393_metadata.yaml

@@ -0,0 +1,20 @@
+id: 0393
+column:
+  name: Agilent ZORBAX Eclipse Plus C18
+  usp.code: L1
+  length: 100
+  id: 2.1
+  particle.size: 1.8
+  temperature: 25
+  flowrate: 0.3
+  t0: 0.735
+eluent:
+  A:
+    h2o: 100
+    acetic:
+      value: 0.1
+      unit: '%'
+  B:
+    meoh: 100
+    acetic:
+      unit: '%'

processed_data/0394/0394_info.tsv

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

processed_data/0394/0394_metadata.tsv

@@ -1,2 +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	%	%	%	%	
+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
+0394	Waters ACQUITY UPLC HSS T3	L1					0.4	0	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	0	100	0	0

processed_data/0394/0394_metadata.yaml

@@ -0,0 +1,17 @@
+id: 0394
+column:
+  name: Waters ACQUITY UPLC HSS T3
+  usp.code: L1
+  flowrate: 0.4
+  t0: 0
+eluent:
+  A:
+    h2o: 100
+    formic:
+      value: 0.1
+      unit: '%'
+  B:
+    acn: 100
+    formic:
+      value: 0.1
+      unit: '%'

processed_data/0395/0395_info.tsv

@@ -1,2 +1,2 @@
-id	url	source	comment	authors	name	missing information	mail
-0395				Dr. Xiaozhuo Chen	ST001610	Submitted from Fangyuan Sun.	
+id	url	source	comment	authors	name	missing information	mail	method.type
+0395				Dr. Xiaozhuo Chen	ST001610	Submitted from Fangyuan Sun.		RP

processed_data/0395/0395_metadata.yaml

@@ -0,0 +1,20 @@
+id: 0395
+column:
+  name: Agilent InfinityLab Poroshell 120 SB-C18
+  usp.code: L1
+  length: 100
+  id: 2.1
+  particle.size: 2.7
+  temperature: 40
+  flowrate: 0.2
+  t0: 1.1025
+eluent:
+  A:
+    h2o: 100
+    formic:
+      value: 0.1
+      unit: '%'
+  B:
+    acn: 100
+    formic:
+      unit: '%'

processed_data/0396/0396_info.tsv

@@ -1,2 +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		
+id	url	source	comment	authors	name	missing information	mail	method.type
+0396	10.1016/j.chroma.2013.03.006	Publication - Musenga	Submitted by Fangyuan Sun	Alessandro Musenga, David A. Cowan	ROASMI_55			RP

processed_data/0396/0396_metadata.yaml

@@ -0,0 +1,20 @@
+id: 0396
+column:
+  name: Waters ACQUITY UPLC BEH C18
+  usp.code: L1
+  length: 50
+  id: 2.1
+  particle.size: 1.7
+  temperature: 30
+  flowrate: 0.3
+  t0: 0.3675
+eluent:
+  A:
+    h2o: 100
+    formic:
+      value: 0.3
+      unit: '%'
+  B:
+    acn: 100
+    formic:
+      unit: '%'

processed_data/0397/0397_info.tsv

@@ -1,2 +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		
+id	url	source	comment	authors	name	missing information	mail	method.type
+0397	10.1016/j.phytochem.2014.10.005	Publication - Eugster	Submitted by Fangyuan Sun	Philippe J. Eugster, Julien Boccard, Benjamin Debrus, Lise Bréant, Jean-Luc Wolfender, Sophie Martel, Pierre-Alain Carrupt	ROASMI_68			RP

raw_data/0431/0431_metadata.yaml → processed_data/0397/0397_metadata.yaml

@@ -1,30 +1,21 @@
+id: 0397
 column:
   name: Waters ACQUITY UPLC BEH C18
+  usp.code: L1
+  length: 150
   id: 2.1
+  particle.size: 1.7
   temperature: 40
   flowrate: 0.46
-  usp.code: L1
-  length: 150
-  particle.size: '1.7'
+  t0: 0.7190217391304348
 eluent:
   A:
-    h2o:
-      value: 100
-      unit: '%'
-    acn:
-      value: 0
-      unit: '%'
+    h2o: 100
     formic:
       value: 0.1
       unit: '%'
   B:
-    h2o:
-      value: 0
-      unit: '%'
-    acn:
-      value: 100
-      unit: '%'
+    acn: 100
     formic:
       value: 0.1
       unit: '%'
-id: '0431'

processed_data/0398/0398_info.tsv

@@ -1,2 +1,2 @@
-id	url	source	comment	authors	name	missing information	mail
-0398	10.1016/j.chroma.2011.01.060		Submitted by Fangyuan Sun	David R. Baker a, Barbara Kasprzyk-Hordern 	ROASMI_19		
+id	url	source	comment	authors	name	missing information	mail	method.type
+0398	10.1016/j.chroma.2011.01.060	Publication - Baker	Submitted by Fangyuan Sun	David R. Baker, Barbara Kasprzyk-Hordern 	ROASMI_19			RP

processed_data/0398/0398_metadata.yaml

@@ -0,0 +1,22 @@
+id: 0398
+column:
+  name: Waters XBridge BEH C18
+  usp.code: L1
+  length: 150
+  id: 1
+  particle.size: 1.7
+  temperature: 30
+  flowrate: 0.04
+  t0: 1.875
+eluent:
+  A:
+    h2o: 79.7
+    meoh: 20
+    acetic:
+      value: 0.3
+      unit: '%'
+  B:
+    meoh: 99.7
+    acetic:
+      value: 0.3
+      unit: '%'

processed_data/0399/0399_info.tsv

@@ -1,2 +1,2 @@
-id	url	source	comment	authors	name	missing information	mail
-0399	10.1016/j.chroma.2012.12.030		Submitted by Fangyuan Sun	R. Diaz, M. Ibáñez, J.V. Sancho, F. Hernández	ROASMI_52		
+id	url	source	comment	authors	name	missing information	mail	method.type
+0399	10.1016/j.chroma.2012.12.030	Publication - Diaz	Submitted by Fangyuan Sun	R. Diaz, M. Ibáñez, J.V. Sancho, F. Hernández	ROASMI_52			RP

processed_data/0399/0399_metadata.yaml

@@ -0,0 +1,21 @@
+id: 0399
+column:
+  name: Waters ACQUITY UPLC BEH C18
+  usp.code: L1
+  length: 100
+  id: 2.1
+  particle.size: 1.7
+  temperature: 60
+  flowrate: 0.3
+  t0: 0.735
+eluent:
+  A:
+    h2o: 100
+    formic:
+      value: 0.01
+      unit: '%'
+  B:
+    meoh: 100
+    formic:
+      value: 0.01
+      unit: '%'

processed_data/0400/0400_info.tsv

@@ -1,2 +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		
+id	url	source	comment	authors	name	missing information	mail	method.type
+0400	10.1038/s41586-021-03707-9	Publication - Han	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			RP

processed_data/0400/0400_metadata.yaml

@@ -0,0 +1,21 @@
+id: '0400'
+column:
+  name: Waters ACQUITY UPLC HSS C18
+  usp.code: L1
+  length: 100
+  id: 2.1
+  particle.size: 1.7
+  temperature: 40
+  flowrate: 0.35
+  t0: 0.63
+eluent:
+  A:
+    h2o: 100
+    formic:
+      value: 0.1
+      unit: '%'
+  B:
+    meoh: 100
+    formic:
+      value: 0.1
+      unit: '%'

processed_data/0401/0401_info.tsv

@@ -1,2 +1,2 @@
-id	url	source	comment	authors	name	missing information	mail
-0401	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_80		
+id	url	source	comment	authors	name	missing information	mail	method.type
+0401	10.1038/s41586-021-03707-9	Publication - Han	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_80			RP

processed_data/0401/0401_metadata.yaml

@@ -0,0 +1,21 @@
+id: '0401'
+column:
+  name: Waters ACQUITY UPLC BEH C18
+  usp.code: L1
+  length: 100
+  id: 2.1
+  particle.size: 1.7
+  temperature: 40
+  flowrate: 0.35
+  t0: 0.63
+eluent:
+  A:
+    h2o: 100
+    formic:
+      value: 0.1
+      unit: '%'
+  B:
+    meoh: 100
+    formic:
+      value: 0.1
+      unit: '%'

processed_data/0402/0402_info.tsv

@@ -1,2 +1,2 @@
-id	url	source	comment	authors	name	missing information	mail
-0402	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_81		
+id	url	source	comment	authors	name	missing information	mail	method.type
+0402	10.1038/s41586-021-03707-9	Publication - Han	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_81			RP

processed_data/0402/0402_metadata.yaml

@@ -0,0 +1,21 @@
+id: '0402'
+column:
+  name: Waters ACQUITY UPLC BEH C18
+  usp.code: L1
+  length: 100
+  id: 2.1
+  particle.size: 1.7
+  temperature: 40
+  flowrate: 0.35
+  t0: 0.63
+eluent:
+  A:
+    h2o: 100
+    nh4oh:
+      value: 6.5
+      unit: mM
+  B:
+    meoh: 100
+    nh4oh:
+      value: 6.5
+      unit: mM

processed_data/0403/0403_info.tsv

@@ -1,2 +1,2 @@
-id	url	source	comment	authors	name	missing information	mail
-0403	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_82		
+id	url	source	comment	authors	name	missing information	mail	method.type
+0403	10.1038/s41586-021-03707-9	Publication - Han	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_82			RP

processed_data/0403/0403_metadata.yaml

@@ -0,0 +1,21 @@
+id: '0403'
+column:
+  name: Waters ACQUITY UPLC BEH C18
+  usp.code: L1
+  length: 100
+  id: 2.1
+  particle.size: 1.7
+  temperature: 40
+  flowrate: 0.35
+  t0: 0.63
+eluent:
+  A:
+    h2o: 100
+    nh4oh:
+      value: 6.5
+      unit: mM
+  B:
+    meoh: 100
+    nh4oh:
+      value: 6.5
+      unit: mM

processed_data/0404/0404_info.tsv

@@ -1,2 +1,2 @@
-id	url	source	comment	authors	name	missing information	mail
-0404	10.1016/j.chroma.2015.03.063		Submitted by Fangyuan Sun	Kelly Munro, Thomas H. Miller, Claudia P.B. Martins , Anthony M. Edge , David A. Cowan, Leon P. Barron	ROASMI_49		
+id	url	source	comment	authors	name	missing information	mail	method.type
+0404	10.1016/j.chroma.2015.03.063	Publication - Munro	Submitted by Fangyuan Sun	Kelly Munro, Thomas H. Miller, Claudia P.B. Martins , Anthony M. Edge , David A. Cowan, Leon P. Barron	ROASMI_49			RP

processed_data/0404/0404_metadata.yaml

@@ -0,0 +1,23 @@
+id: '0404'
+column:
+  name: Thermo Scientific Accucore C18
+  usp.code: L1
+  length: 150
+  id: 2.1
+  particle.size: 2.6
+  temperature: 24
+  flowrate: 0.4
+  t0: 0.8268749999999999
+eluent:
+  A:
+    h2o: 90
+    acn: 10
+    nh4ac:
+      value: 10
+      unit: mM
+  B:
+    h2o: 20
+    meoh: 80
+    nh4ac:
+      value: 10
+      unit: mM

processed_data/0405/0405_info.tsv

@@ -1,2 +1,2 @@
-id	url	source	comment	authors	name	missing information	mail
-0405	10.1038/s41596-020-0341-5		Submitted by Fangyuan Sun	Fujian Zheng, Xinjie Zhao, Zhongda Zeng, Lichao Wang, Wangjie Lv, Qingqing Wang & Guowang Xu	ROASMI_51		
+id	url	source	comment	authors	name	missing information	mail	method.type
+0405	10.1038/s41596-020-0341-5	Publication - Zheng	Submitted by Fangyuan Sun	Fujian Zheng, Xinjie Zhao, Zhongda Zeng, Lichao Wang, Wangjie Lv, Qingqing Wang & Guowang Xu	ROASMI_51			RP

processed_data/0405/0405_metadata.yaml

@@ -0,0 +1,21 @@
+id: '0405'
+column:
+  name: Waters ACQUITY UPLC BEH C8
+  usp.code: L7
+  length: 100
+  id: 2.1
+  particle.size: 1.7
+  temperature: 50
+  flowrate: 0.35
+  t0: 0.63
+eluent:
+  A:
+    h2o: 100
+    formic:
+      value: 0.1
+      unit: '%'
+  B:
+    acn: 100
+    formic:
+      value: 0.1
+      unit: '%'

processed_data/0406/0406_info.tsv

@@ -1,2 +1,2 @@
-id	url	source	comment	authors	name	missing information	mail
-0406	10.1016/j.jpba.2015.06.020		Submitted by Fangyuan Sun	Zhenzuo Jiang, Yuefei Wang , Yan Zhu , Lei Zhang , Xin Chai, Miaomiao Jiang, Lihua Shan 	ROASMI_7		
+id	url	source	comment	authors	name	missing information	mail	method.type
+0406	10.1016/j.jpba.2015.06.020	Publication - Jiang	Submitted by Fangyuan Sun	Zhenzuo Jiang, Yuefei Wang, Yan Zhu, Lei Zhang, Xin Chai, Miaomiao Jiang, Lihua Shan 	ROASMI_7			RP

processed_data/0406/0406_metadata.yaml

@@ -0,0 +1,20 @@
+id: '0406'
+column:
+  name: Waters ACQUITY UPLC BEH Shield RP18
+  usp.code: L1
+  length: 100
+  id: 2.1
+  particle.size: 1.7
+  temperature: 40
+  flowrate: 0.4
+  t0: 0.55125
+eluent:
+  A:
+    h2o: 100
+    formic:
+      value: 0.1
+      unit: '%'
+  B:
+    acn: 100
+    formic:
+      unit: '%'

processed_data/0407/0407_info.tsv

@@ -1,2 +1,2 @@
-id	url	source	comment	authors	name	missing information	mail
-0407	10.1021/acs.jafc.0c00879		Submitted by Fangyuan Sun	Panagiotis Arapitsas,Maurizio Ugliano,Matteo Marangon,Paola Piombino,Luca Rolle,Vincenzo Gerbi,Andrea Versari,Fulvio Mattivi	ROASMI_33		
+id	url	source	comment	authors	name	missing information	mail	method.type
+0407	10.1021/acs.jafc.0c00879	Publication - Arapitsas	Submitted by Fangyuan Sun	Panagiotis Arapitsas, Maurizio Ugliano, Matteo Marangon, Paola Piombino, Luca Rolle, Vincenzo Gerbi, Andrea Versari, Fulvio Mattivi	ROASMI_33			RP