From 1f5e7501b4315b4bbf9840899b6431c07cb72c6f Mon Sep 17 00:00:00 2001
From: test <No Mail provided>
Date: Mon, 16 Dec 2024 12:20:33 +0000
Subject: [PATCH 1/2] added dataset test

---
 raw_data/draft_8946/draft_8946_gradient.tsv  |  5 ++++
 raw_data/draft_8946/draft_8946_info.tsv      |  2 ++
 raw_data/draft_8946/draft_8946_metadata.yaml | 24 ++++++++++++++++++++
 raw_data/draft_8946/draft_8946_rtdata.tsv    | 11 +++++++++
 4 files changed, 42 insertions(+)
 create mode 100644 raw_data/draft_8946/draft_8946_gradient.tsv
 create mode 100644 raw_data/draft_8946/draft_8946_info.tsv
 create mode 100644 raw_data/draft_8946/draft_8946_metadata.yaml
 create mode 100644 raw_data/draft_8946/draft_8946_rtdata.tsv

diff --git a/raw_data/draft_8946/draft_8946_gradient.tsv b/raw_data/draft_8946/draft_8946_gradient.tsv
new file mode 100644
index 000000000..ada1ff82d
--- /dev/null
+++ b/raw_data/draft_8946/draft_8946_gradient.tsv
@@ -0,0 +1,5 @@
+t [min]	flow rate [ml/min]	A [%]	B [%]
+0	0.28	100	0
+1	0.28	90	10
+3	0.28	60	40
+18	0.28	0	100
diff --git a/raw_data/draft_8946/draft_8946_info.tsv b/raw_data/draft_8946/draft_8946_info.tsv
new file mode 100644
index 000000000..deb198aa0
--- /dev/null
+++ b/raw_data/draft_8946/draft_8946_info.tsv
@@ -0,0 +1,2 @@
+id	authors	name
+draft_8946	test	test
diff --git a/raw_data/draft_8946/draft_8946_metadata.yaml b/raw_data/draft_8946/draft_8946_metadata.yaml
new file mode 100644
index 000000000..10fd0ec11
--- /dev/null
+++ b/raw_data/draft_8946/draft_8946_metadata.yaml
@@ -0,0 +1,24 @@
+column:
+  name: Waters ACQUITY UPLC HSS T3
+  id: 40
+  temperature: 40
+  flowrate: 0.28
+  usp.code: L1
+  length: 150
+  particle.size: '1.8'
+eluent:
+  A:
+    h2o:
+      value: 100
+      unit: '%'
+    meoh:
+      value: 0
+      unit: '%'
+  B:
+    h2o:
+      value: 0
+      unit: '%'
+    meoh:
+      value: 100
+      unit: '%'
+id: draft_8946
diff --git a/raw_data/draft_8946/draft_8946_rtdata.tsv b/raw_data/draft_8946/draft_8946_rtdata.tsv
new file mode 100644
index 000000000..8834e3c56
--- /dev/null
+++ b/raw_data/draft_8946/draft_8946_rtdata.tsv
@@ -0,0 +1,11 @@
+name	formula	rt	comment	id	pubchem.smiles.isomeric	pubchem.smiles.canonical
+3?-hydroxy-5?-androstan-17-one 3-sulfate	C19H30O5S	1		draft_8946_00001	C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)OS(=O)(=O)O	CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)OS(=O)(=O)O
+cholic acid	C24H40O5	1		draft_8946_00002	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C	CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
+2-hydroxymyristic acid	C14H28O3	0.92		draft_8946_00003		CCCCCCCCCCCCC(C(=O)O)O
+undecylenic acid	C11H20O2	1		draft_8946_00004		C=CCCCCCCCCC(=O)O
+cis-5-dodecenoic acid	C12H22O2	1		draft_8946_00005	CCCCCC/C=C\CCCC(=O)O	CCCCCCC=CCCCC(=O)O
+lauric acid	C12H24O2	1		draft_8946_00006		CCCCCCCCCCCC(=O)O
+LPC(16:0/0:0)	C24H50NO7P	1.35		draft_8946_00007	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O
+arachidonic acid	C20H32O2	2		draft_8946_00008	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O	CCCCCC=CCC=CCC=CCC=CCCCC(=O)O
+linoleic acid	C18H32O2	2		draft_8946_00009	CCCCC/C=C\C/C=C\CCCCCCCC(=O)O	CCCCCC=CCC=CCCCCCCCC(=O)O
+cis-13-docosenoic acid	C22H42O2	4		draft_8946_00010	CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O	CCCCCCCCC=CCCCCCCCCCCCC(=O)O

From dacaa4d70d5f8fe65b0884fa4d4677d3e2103e0d Mon Sep 17 00:00:00 2001
From: Github Actions <actions@github.com>
Date: Mon, 16 Dec 2024 12:26:44 +0000
Subject: [PATCH 2/2] Preprocessing draft_8946

---
 ...aft_8946_descriptors_canonical_success.tsv |  11 +++++++++
 ...raft_8946_descriptors_isomeric_success.tsv |   8 +++++++
 ...6_fingerprints_ecfp6_canonical_success.tsv |  11 +++++++++
 ...46_fingerprints_ecfp6_isomeric_success.tsv |   8 +++++++
 ...6_fingerprints_maccs_canonical_success.tsv |  11 +++++++++
 ...46_fingerprints_maccs_isomeric_success.tsv |   8 +++++++
 ...fingerprints_pubchem_canonical_success.tsv |  11 +++++++++
 ..._fingerprints_pubchem_isomeric_success.tsv |   8 +++++++
 .../draft_8946/draft_8946_gradient.tsv        |   5 ++++
 processed_data/draft_8946/draft_8946_info.tsv |   2 ++
 .../draft_8946/draft_8946_metadata.tsv        |   2 ++
 .../draft_8946/draft_8946_metadata.yaml       |  15 ++++++++++++
 .../draft_8946_report_canonical.pdf           | Bin 0 -> 8796 bytes
 .../draft_8946/draft_8946_report_isomeric.pdf | Bin 0 -> 8792 bytes
 .../draft_8946_rtdata_canonical_success.tsv   |  11 +++++++++
 .../draft_8946_rtdata_isomeric_failed.tsv     |   4 ++++
 .../draft_8946_rtdata_isomeric_success.tsv    |   8 +++++++
 processed_data/studies.tsv                    |   7 +++---
 raw_data/draft_8946/draft_8946_metadata.tsv   |   2 ++
 raw_data/draft_8946/draft_8946_rtdata.tsv     |  22 +++++++++---------
 raw_data/studies.tsv                          |   1 +
 21 files changed, 141 insertions(+), 14 deletions(-)
 create mode 100644 processed_data/draft_8946/draft_8946_descriptors_canonical_success.tsv
 create mode 100644 processed_data/draft_8946/draft_8946_descriptors_isomeric_success.tsv
 create mode 100644 processed_data/draft_8946/draft_8946_fingerprints_ecfp6_canonical_success.tsv
 create mode 100644 processed_data/draft_8946/draft_8946_fingerprints_ecfp6_isomeric_success.tsv
 create mode 100644 processed_data/draft_8946/draft_8946_fingerprints_maccs_canonical_success.tsv
 create mode 100644 processed_data/draft_8946/draft_8946_fingerprints_maccs_isomeric_success.tsv
 create mode 100644 processed_data/draft_8946/draft_8946_fingerprints_pubchem_canonical_success.tsv
 create mode 100644 processed_data/draft_8946/draft_8946_fingerprints_pubchem_isomeric_success.tsv
 create mode 100644 processed_data/draft_8946/draft_8946_gradient.tsv
 create mode 100644 processed_data/draft_8946/draft_8946_info.tsv
 create mode 100644 processed_data/draft_8946/draft_8946_metadata.tsv
 create mode 100644 processed_data/draft_8946/draft_8946_metadata.yaml
 create mode 100644 processed_data/draft_8946/draft_8946_report_canonical.pdf
 create mode 100644 processed_data/draft_8946/draft_8946_report_isomeric.pdf
 create mode 100644 processed_data/draft_8946/draft_8946_rtdata_canonical_success.tsv
 create mode 100644 processed_data/draft_8946/draft_8946_rtdata_isomeric_failed.tsv
 create mode 100644 processed_data/draft_8946/draft_8946_rtdata_isomeric_success.tsv
 create mode 100644 raw_data/draft_8946/draft_8946_metadata.tsv

diff --git a/processed_data/draft_8946/draft_8946_descriptors_canonical_success.tsv b/processed_data/draft_8946/draft_8946_descriptors_canonical_success.tsv
new file mode 100644
index 000000000..e345ce35a
--- /dev/null
+++ b/processed_data/draft_8946/draft_8946_descriptors_canonical_success.tsv
@@ -0,0 +1,11 @@
+id	Wlambda1.unity	Wlambda2.unity	Wlambda3.unity	Wnu1.unity	Wnu2.unity	Wgamma1.unity	Wgamma2.unity	Wgamma3.unity	Weta1.unity	Weta2.unity	Weta3.unity	WT.unity	WA.unity	WV.unity	WK.unity	WG.unity	WD.unity	BCUTw.1l	BCUTw.1h	BCUTc.1l	BCUTc.1h	BCUTp.1l	BCUTp.1h	Fsp3	XLogP	MW	LipinskiFailures	nRotB	MLogP	nAtomP	nAtomLC	nB	nBase	nAtom	nAromBond	naAromAtom	ALogP	ALogp2	AMR	nAcid	nSmallRings	nAromRings	nRingBlocks	nAromBlocks	nRings3	nRings4	nRings5	nRings6	nRings7	nRings8	nRings9	tpsaEfficiency	Zagreb	WPATH	WPOL	WTPT.1	WTPT.2	WTPT.3	WTPT.4	WTPT.5	VAdjMat	VABC	TopoPSA	topoShape	geomShape	PetitjeanNumber	MDEC.11	MDEC.12	MDEC.13	MDEC.14	MDEC.22	MDEC.23	MDEC.24	MDEC.33	MDEC.34	MDEC.44	MDEO.11	MDEO.12	MDEO.22	MDEN.11	MDEN.12	MDEN.13	MDEN.22	MDEN.23	MDEN.33	khs.sLi	khs.ssBe	khs.ssssBe	khs.ssBH	khs.sssB	khs.ssssB	khs.sCH3	khs.dCH2	khs.ssCH2	khs.tCH	khs.dsCH	khs.aaCH	khs.sssCH	khs.ddC	khs.tsC	khs.dssC	khs.aasC	khs.aaaC	khs.ssssC	khs.sNH3	khs.sNH2	khs.ssNH2	khs.dNH	khs.ssNH	khs.aaNH	khs.tN	khs.sssNH	khs.dsN	khs.aaN	khs.sssN	khs.ddsN	khs.aasN	khs.ssssN	khs.sOH	khs.dO	khs.ssO	khs.aaO	khs.sF	khs.sSiH3	khs.ssSiH2	khs.sssSiH	khs.ssssSi	khs.sPH2	khs.ssPH	khs.sssP	khs.dsssP	khs.sssssP	khs.sSH	khs.dS	khs.ssS	khs.aaS	khs.dssS	khs.ddssS	khs.sCl	khs.sGeH3	khs.ssGeH2	khs.sssGeH	khs.ssssGe	khs.sAsH2	khs.ssAsH	khs.sssAs	khs.sssdAs	khs.sssssAs	khs.sSeH	khs.dSe	khs.ssSe	khs.aaSe	khs.dssSe	khs.ddssSe	khs.sBr	khs.sSnH3	khs.ssSnH2	khs.sssSnH	khs.ssssSn	khs.sI	khs.sPbH3	khs.ssPbH2	khs.sssPbH	khs.ssssPb	Kier1	Kier2	Kier3	HybRatio	fragC	FMF	ECCEN	SP.0	SP.1	SP.2	SP.3	SP.4	SP.5	SP.6	SP.7	VP.0	VP.1	VP.2	VP.3	VP.4	VP.5	VP.6	VP.7	SPC.4	SPC.5	SPC.6	VPC.4	VPC.5	VPC.6	SC.3	SC.4	SC.5	SC.6	VC.3	VC.4	VC.5	VC.6	SCH.3	SCH.4	SCH.5	SCH.6	SCH.7	VCH.3	VCH.4	VCH.5	VCH.6	VCH.7	C1SP1	C2SP1	C1SP2	C2SP2	C3SP2	C1SP3	C2SP3	C3SP3	C4SP3	ATSp1	ATSp2	ATSp3	ATSp4	ATSp5	ATSm1	ATSm2	ATSm3	ATSm4	ATSm5	ATSc1	ATSc2	ATSc3	ATSc4	ATSc5	nHBDon	nHBAcc	PPSA.1	PPSA.2	PPSA.3	PNSA.1	PNSA.2	PNSA.3	DPSA.1	DPSA.2	DPSA.3	FPSA.1	FPSA.2	FPSA.3	FNSA.1	FNSA.2	FNSA.3	WPSA.1	WPSA.2	WPSA.3	WNSA.1	WNSA.2	WNSA.3	RPCG	RNCG	RPCS	RNCS	THSA	TPSA	RHSA	RPSA	bpol	apol	MOMI.X	MOMI.Y	MOMI.Z	MOMI.XY	MOMI.XZ	MOMI.YZ	MOMI.R	LOBMAX	LOBMIN	GRAV.1	GRAV.2	GRAV.3	GRAVH.1	GRAVH.2	GRAVH.3	GRAV.4	GRAV.5	GRAV.6
+draft_8946_00001																		11.998999999999988	31.972829514950796	-0.29867762293541444	0.4155113329743907	5.238121234108093	12.526027399814044	0.9473684210526315	3.0029999999999992	370.50531428463063	0	2	2.8899999999999997	5	13	28	0	55	0	0	2.8689999999999993	8.231160999999997	94.06880000000001	1	4	0	1	0	0	0	1	3	0	0	0	0.24055774042299644	148	1410	49	51.16103548201785	2.046441419280714	15.864848613069716	12.625757315430802	0	5.807354922057604		89.05	1		0.5	0.16666666666666669	4.763321281219133	3.4982700604631765	1.788854381999832	10.5026299094428	19.49026564955579	6.724576475773662	5.026097724552823	5.282134177669156	0.25	1.2247448713915894	1.3374806099528442	0	0	0	0	0	0	0	0	0	0	0	0	0	2	0	9	0	0	0	5	0	0	1	0	0	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	3	1	0	0	0	0	0	0	0	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	0	0	0	0	0	0	0	0	0	0	18.367346938775512	6	2.926681783824641	0.9473684210526315	2764.06	0.68	495	18.035169427003233	11.633612260190132	12.585011773045865	10.149488997775286	8.661029577245216	7.037803533555306	5.448998176497305	4.477725996254479	15.442909195344576	10.164138645853262	9.756755699663726	8.71292877163475	7.378571738257875	5.966061009714068	4.505373625023585	3.4303084845752543	7.059531826190106	11.83632617998915	17.168297136929258	5.5376159567128855	9.299597804595058	13.625691872445785	3.870563228081136	0.5892556509887896	1.0850425217611719	0.23848394329714995	2.2046948600622183	0.23853546734577902	0.8461193040458629	0.17816753674745395	0	0	0.08333333333333333	0.42885536416183107	0.9571152398853217	0	0	0.07216878364870323	0.3494798791366089	0.7799583657217773	0	0	0	1	0	2	10	4	2	2219.4075788757373	2746.5694181327444	4362.686801538399	4562.1703074158395	3767.076791485729	35.00009821615474	38.88978176087414	53.64496732632891	55.32839820329903	48.660490180431594	0.43735340382910054	-0.32000908073903056	0.16290301194301468	-0.03627496561528864	-0.023018214245026057	1	5																														42.146209999999996	60.35378999999997																		
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diff --git a/processed_data/draft_8946/draft_8946_descriptors_isomeric_success.tsv b/processed_data/draft_8946/draft_8946_descriptors_isomeric_success.tsv
new file mode 100644
index 000000000..9e728fef9
--- /dev/null
+++ b/processed_data/draft_8946/draft_8946_descriptors_isomeric_success.tsv
@@ -0,0 +1,8 @@
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diff --git a/processed_data/draft_8946/draft_8946_fingerprints_ecfp6_canonical_success.tsv b/processed_data/draft_8946/draft_8946_fingerprints_ecfp6_canonical_success.tsv
new file mode 100644
index 000000000..5f32cb06f
--- /dev/null
+++ b/processed_data/draft_8946/draft_8946_fingerprints_ecfp6_canonical_success.tsv
@@ -0,0 +1,11 @@
+id	bits.on
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+draft_8946_00002	15,20,26,44,58,60,77,89,94,136,153,161,173,175,207,222,229,231,243,244,261,276,285,318,330,332,343,382,401,453,480,492,499,508,530,605,609,618,626,655,670,677,686,690,726,727,746,752,758,762,769,772,795,802,806,818,836,883,922,933,936,941,948,957,964,971,983,1009
+draft_8946_00003	20,62,94,107,153,196,207,225,231,269,283,329,390,399,454,508,531,556,626,662,707,727,755,778,781,826,948,994,1022
+draft_8946_00004	20,41,58,64,94,130,153,154,391,480,497,508,530,556,599,626,662,707,727,752,778,803,835,850,915,918,946,976
+draft_8946_00005	20,50,51,62,64,94,153,154,163,172,283,312,361,391,441,480,481,508,530,556,558,626,727,752,755,778,826,850,864,948,976,994
+draft_8946_00006	20,62,94,153,283,391,480,497,508,530,556,626,662,727,752,755,778,781,803,826,918,948,976,994
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diff --git a/processed_data/draft_8946/draft_8946_fingerprints_ecfp6_isomeric_success.tsv b/processed_data/draft_8946/draft_8946_fingerprints_ecfp6_isomeric_success.tsv
new file mode 100644
index 000000000..3230ad1db
--- /dev/null
+++ b/processed_data/draft_8946/draft_8946_fingerprints_ecfp6_isomeric_success.tsv
@@ -0,0 +1,8 @@
+id	bits.on
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+draft_8946_00002	5,15,20,26,35,39,49,60,64,76,85,87,89,94,118,120,152,153,163,170,180,182,207,222,228,231,252,261,281,285,290,316,326,351,368,370,391,401,408,420,424,437,480,499,508,530,552,594,602,609,626,664,690,710,726,727,752,753,758,759,772,802,818,860,936,948,949,964,976,999,1009
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+draft_8946_00008	20,50,51,62,64,94,101,137,153,154,172,186,283,295,312,321,391,396,441,480,481,508,530,588,626,727,741,752,778,826,850,864,897,948,976,994
+draft_8946_00009	20,50,62,64,94,101,137,153,154,186,283,295,312,361,391,396,480,481,497,508,530,556,588,599,626,662,727,741,752,778,803,826,850,864,897,918,948,976,994
+draft_8946_00010	20,50,62,64,94,153,154,283,312,361,391,480,481,497,508,530,556,558,599,626,662,727,752,755,778,781,803,826,850,864,918,948,976,994
diff --git a/processed_data/draft_8946/draft_8946_fingerprints_maccs_canonical_success.tsv b/processed_data/draft_8946/draft_8946_fingerprints_maccs_canonical_success.tsv
new file mode 100644
index 000000000..268d0c3b7
--- /dev/null
+++ b/processed_data/draft_8946/draft_8946_fingerprints_maccs_canonical_success.tsv
@@ -0,0 +1,11 @@
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+draft_8946_00009	90,91,99,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164
+draft_8946_00010	90,91,99,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164
diff --git a/processed_data/draft_8946/draft_8946_fingerprints_maccs_isomeric_success.tsv b/processed_data/draft_8946/draft_8946_fingerprints_maccs_isomeric_success.tsv
new file mode 100644
index 000000000..c0f48130c
--- /dev/null
+++ b/processed_data/draft_8946/draft_8946_fingerprints_maccs_isomeric_success.tsv
@@ -0,0 +1,8 @@
+id	bits.on
+draft_8946_00001	39,40,48,55,58,60,61,66,67,69,73,88,91,96,102,105,106,108,112,115,116,118,124,126,127,128,129,130,132,136,139,140,143,145,146,147,148,149,150,152,154,157,159,160,163,164,165
+draft_8946_00002	66,90,91,96,104,105,108,112,115,116,118,123,127,128,129,131,132,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165
+draft_8946_00005	90,91,99,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164
+draft_8946_00007	29,30,48,49,72,74,85,86,89,93,95,100,102,104,106,108,109,111,112,114,115,116,118,122,123,124,126,128,129,130,132,136,138,139,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164
+draft_8946_00008	90,91,99,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164
+draft_8946_00009	90,91,99,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164
+draft_8946_00010	90,91,99,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164
diff --git a/processed_data/draft_8946/draft_8946_fingerprints_pubchem_canonical_success.tsv b/processed_data/draft_8946/draft_8946_fingerprints_pubchem_canonical_success.tsv
new file mode 100644
index 000000000..4960466f9
--- /dev/null
+++ b/processed_data/draft_8946/draft_8946_fingerprints_pubchem_canonical_success.tsv
@@ -0,0 +1,11 @@
+id	bits.on
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+draft_8946_00002	10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861
+draft_8946_00003	10,11,12,19,20,284,285,287,309,333,340,342,345,347,353,367,375,381,407,421,441,444,453,463,536,538,568,572,580,583,618,638,664,680,681,685,689,690,693,697,699,705
+draft_8946_00004	10,11,12,19,20,284,285,287,309,333,345,353,381,407,417,421,435,441,442,444,447,453,491,517,536,557,580,583,600,618,638,641,680,681,685,689,690,693,697,699,705
+draft_8946_00005	10,11,12,19,20,284,285,287,309,333,345,353,375,381,407,417,421,435,441,442,444,447,453,491,517,525,536,557,580,583,600,618,638,641,661,679,680,681,685,689
+draft_8946_00006	10,11,12,19,20,284,285,287,309,333,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705
+draft_8946_00007	10,11,12,13,15,19,20,21,31,284,285,286,287,309,315,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,407,408,412,421,426,441,444,453,457,536,541,567,568,572,580,583,615,638,640,660,663,664,680,681,685,689,690,693,697,699,705
+draft_8946_00008	10,11,12,13,19,20,284,285,287,309,333,345,353,375,381,407,417,421,435,441,442,444,447,453,491,517,525,536,557,580,583,600,618,638,641,661,679,680,681,685
+draft_8946_00009	10,11,12,13,19,20,284,285,287,309,333,345,353,375,381,407,417,421,435,441,442,444,447,453,491,517,525,536,557,580,583,600,618,638,641,661,679,680,681,685,689,690,693,697,699,705
+draft_8946_00010	10,11,12,13,19,20,284,285,287,309,333,345,353,375,381,407,417,421,435,441,442,444,447,453,491,517,525,536,557,580,583,600,618,638,641,661,679,680,681,685,689,690,693,697,699,705
diff --git a/processed_data/draft_8946/draft_8946_fingerprints_pubchem_isomeric_success.tsv b/processed_data/draft_8946/draft_8946_fingerprints_pubchem_isomeric_success.tsv
new file mode 100644
index 000000000..9375c7b70
--- /dev/null
+++ b/processed_data/draft_8946/draft_8946_fingerprints_pubchem_isomeric_success.tsv
@@ -0,0 +1,8 @@
+id	bits.on
+draft_8946_00001	10,11,12,13,19,20,21,34,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,409,421,433,444,459,460,536,580,583,638,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,861
+draft_8946_00002	10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861
+draft_8946_00005	10,11,12,19,20,284,285,287,309,333,345,353,375,381,407,417,421,435,441,442,444,447,453,491,517,525,536,557,580,583,600,618,638,641,661,679,680,681,685,689
+draft_8946_00007	10,11,12,13,15,19,20,21,31,284,285,286,287,309,315,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,407,408,412,421,426,441,444,453,457,536,541,567,568,572,580,583,615,638,640,660,663,664,680,681,685,689,690,693,697,699,705
+draft_8946_00008	10,11,12,13,19,20,284,285,287,309,333,345,353,375,381,407,417,421,435,441,442,444,447,453,491,517,525,536,557,580,583,600,618,638,641,661,679,680,681,685
+draft_8946_00009	10,11,12,13,19,20,284,285,287,309,333,345,353,375,381,407,417,421,435,441,442,444,447,453,491,517,525,536,557,580,583,600,618,638,641,661,679,680,681,685,689,690,693,697,699,705
+draft_8946_00010	10,11,12,13,19,20,284,285,287,309,333,345,353,375,381,407,417,421,435,441,442,444,447,453,491,517,525,536,557,580,583,600,618,638,641,661,679,680,681,685,689,690,693,697,699,705
diff --git a/processed_data/draft_8946/draft_8946_gradient.tsv b/processed_data/draft_8946/draft_8946_gradient.tsv
new file mode 100644
index 000000000..ada1ff82d
--- /dev/null
+++ b/processed_data/draft_8946/draft_8946_gradient.tsv
@@ -0,0 +1,5 @@
+t [min]	flow rate [ml/min]	A [%]	B [%]
+0	0.28	100	0
+1	0.28	90	10
+3	0.28	60	40
+18	0.28	0	100
diff --git a/processed_data/draft_8946/draft_8946_info.tsv b/processed_data/draft_8946/draft_8946_info.tsv
new file mode 100644
index 000000000..deb198aa0
--- /dev/null
+++ b/processed_data/draft_8946/draft_8946_info.tsv
@@ -0,0 +1,2 @@
+id	authors	name
+draft_8946	test	test
diff --git a/processed_data/draft_8946/draft_8946_metadata.tsv b/processed_data/draft_8946/draft_8946_metadata.tsv
new file mode 100644
index 000000000..2072a27c0
--- /dev/null
+++ b/processed_data/draft_8946/draft_8946_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
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diff --git a/processed_data/draft_8946/draft_8946_metadata.yaml b/processed_data/draft_8946/draft_8946_metadata.yaml
new file mode 100644
index 000000000..6a6464c3f
--- /dev/null
+++ b/processed_data/draft_8946/draft_8946_metadata.yaml
@@ -0,0 +1,15 @@
+id: draft_8946
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+  usp.code: L1
+  length: 150
+  id: 40
+  particle.size: 1.8
+  temperature: 40
+  flowrate: 0.28
+  t0: 428.57142857142856
+eluent:
+  A:
+    h2o: 100
+  B:
+    meoh: 100
diff --git a/processed_data/draft_8946/draft_8946_report_canonical.pdf b/processed_data/draft_8946/draft_8946_report_canonical.pdf
new file mode 100644
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diff --git a/processed_data/draft_8946/draft_8946_rtdata_canonical_success.tsv b/processed_data/draft_8946/draft_8946_rtdata_canonical_success.tsv
new file mode 100644
index 000000000..2387bd736
--- /dev/null
+++ b/processed_data/draft_8946/draft_8946_rtdata_canonical_success.tsv
@@ -0,0 +1,11 @@
+id	name	formula	rt	smiles.std	inchi.std	inchikey.std	classyfire.kingdom	classyfire.superclass	classyfire.class	classyfire.subclass	classyfire.level5	classyfire.level6	comment
+draft_8946_00001	3?-hydroxy-5?-androstan-17-one 3-sulfate	C19H30O5S	1	CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)OS(=O)(=O)O	InChI=1S/C19H30O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h12-16H,3-11H2,1-2H3,(H,21,22,23)	ZMITXKRGXGRMKS-UHFFFAOYSA-N	Organic compounds (CHEMONTID:0000000)	Lipids and lipid-like molecules (CHEMONTID:0000012)	Steroids and steroid derivatives (CHEMONTID:0000258)	Sulfated steroids (CHEMONTID:0001692)	NA (NA)	NA (NA)	
+draft_8946_00002	cholic acid	C24H40O5	1	CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C	InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)	BHQCQFFYRZLCQQ-UHFFFAOYSA-N	Organic compounds (CHEMONTID:0000000)	Lipids and lipid-like molecules (CHEMONTID:0000012)	Steroids and steroid derivatives (CHEMONTID:0000258)	Bile acids, alcohols and derivatives (CHEMONTID:0001445)	Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194)	Trihydroxy bile acids, alcohols and derivatives (CHEMONTID:0001104)	
+draft_8946_00003	2-hydroxymyristic acid	C14H28O3	0.92	CCCCCCCCCCCCC(C(=O)O)O	InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13(15)14(16)17/h13,15H,2-12H2,1H3,(H,16,17)	JYZJYKOZGGEXSX-UHFFFAOYSA-N	Organic compounds (CHEMONTID:0000000)	Lipids and lipid-like molecules (CHEMONTID:0000012)	Fatty Acyls (CHEMONTID:0003909)	Fatty acids and conjugates (CHEMONTID:0000262)	Long-chain fatty acids (CHEMONTID:0002949)	NA (NA)	
+draft_8946_00004	undecylenic acid	C11H20O2	1	C=CCCCCCCCCC(=O)O	InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2H,1,3-10H2,(H,12,13)	FRPZMMHWLSIFAZ-UHFFFAOYSA-N	Organic compounds (CHEMONTID:0000000)	Lipids and lipid-like molecules (CHEMONTID:0000012)	Fatty Acyls (CHEMONTID:0003909)	Fatty acids and conjugates (CHEMONTID:0000262)	Medium-chain fatty acids (CHEMONTID:0003086)	NA (NA)	
+draft_8946_00005	cis-5-dodecenoic acid	C12H22O2	1	CCCCCCC=CCCCC(=O)O	InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h7-8H,2-6,9-11H2,1H3,(H,13,14)	IJBFSOLHRKELLR-UHFFFAOYSA-N	Organic compounds (CHEMONTID:0000000)	Lipids and lipid-like molecules (CHEMONTID:0000012)	Fatty Acyls (CHEMONTID:0003909)	Fatty acids and conjugates (CHEMONTID:0000262)	Medium-chain fatty acids (CHEMONTID:0003086)	NA (NA)	
+draft_8946_00006	lauric acid	C12H24O2	1	CCCCCCCCCCCC(=O)O	InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)	POULHZVOKOAJMA-UHFFFAOYSA-N	Organic compounds (CHEMONTID:0000000)	Lipids and lipid-like molecules (CHEMONTID:0000012)	Fatty Acyls (CHEMONTID:0003909)	Fatty acids and conjugates (CHEMONTID:0000262)	Medium-chain fatty acids (CHEMONTID:0003086)	NA (NA)	
+draft_8946_00007	LPC(16:0/0:0)	C24H50NO7P	1.35	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O	InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3	ASWBNKHCZGQVJV-UHFFFAOYSA-N	Organic compounds (CHEMONTID:0000000)	Lipids and lipid-like molecules (CHEMONTID:0000012)	Glycerophospholipids (CHEMONTID:0000256)	Glycerophosphocholines (CHEMONTID:0002213)	Lysophosphatidylcholines (CHEMONTID:0001413)	1-acyl-sn-glycero-3-phosphocholines (CHEMONTID:0001638)	
+draft_8946_00008	arachidonic acid	C20H32O2	2	CCCCCC=CCC=CCC=CCC=CCCCC(=O)O	InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)	YZXBAPSDXZZRGB-UHFFFAOYSA-N	Organic compounds (CHEMONTID:0000000)	Lipids and lipid-like molecules (CHEMONTID:0000012)	Fatty Acyls (CHEMONTID:0003909)	Fatty acids and conjugates (CHEMONTID:0000262)	Long-chain fatty acids (CHEMONTID:0002949)	NA (NA)	
+draft_8946_00009	linoleic acid	C18H32O2	2	CCCCCC=CCC=CCCCCCCCC(=O)O	InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)	OYHQOLUKZRVURQ-UHFFFAOYSA-N	Organic compounds (CHEMONTID:0000000)	Lipids and lipid-like molecules (CHEMONTID:0000012)	Fatty Acyls (CHEMONTID:0003909)	Lineolic acids and derivatives (CHEMONTID:0000504)	NA (NA)	NA (NA)	
+draft_8946_00010	cis-13-docosenoic acid	C22H42O2	4	CCCCCCCCC=CCCCCCCCCCCCC(=O)O	InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)	DPUOLQHDNGRHBS-UHFFFAOYSA-N	Organic compounds (CHEMONTID:0000000)	Lipids and lipid-like molecules (CHEMONTID:0000012)	Fatty Acyls (CHEMONTID:0003909)	Fatty acids and conjugates (CHEMONTID:0000262)	Very long-chain fatty acids (CHEMONTID:0002950)	NA (NA)	
diff --git a/processed_data/draft_8946/draft_8946_rtdata_isomeric_failed.tsv b/processed_data/draft_8946/draft_8946_rtdata_isomeric_failed.tsv
new file mode 100644
index 000000000..c1ba2ecbc
--- /dev/null
+++ b/processed_data/draft_8946/draft_8946_rtdata_isomeric_failed.tsv
@@ -0,0 +1,4 @@
+id	name	formula	rt	smiles.std	status	inchi.std	inchikey.std
+draft_8946_00003	2-hydroxymyristic acid	C14H28O3	0.92		missing SMILES		
+draft_8946_00004	undecylenic acid	C11H20O2	1		missing SMILES		
+draft_8946_00006	lauric acid	C12H24O2	1		missing SMILES		
diff --git a/processed_data/draft_8946/draft_8946_rtdata_isomeric_success.tsv b/processed_data/draft_8946/draft_8946_rtdata_isomeric_success.tsv
new file mode 100644
index 000000000..f5216e682
--- /dev/null
+++ b/processed_data/draft_8946/draft_8946_rtdata_isomeric_success.tsv
@@ -0,0 +1,8 @@
+id	name	formula	rt	smiles.std	inchi.std	inchikey.std	classyfire.kingdom	classyfire.superclass	classyfire.class	classyfire.subclass	classyfire.level5	classyfire.level6	comment
+draft_8946_00001	3?-hydroxy-5?-androstan-17-one 3-sulfate	C19H30O5S	1	C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)OS(=O)(=O)O	InChI=1S/C19H30O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h12-16H,3-11H2,1-2H3,(H,21,22,23)/t12-,13+,14-,15-,16-,18-,19-/m0/s1	ZMITXKRGXGRMKS-HLUDHZFRSA-N	Organic compounds (CHEMONTID:0000000)	Lipids and lipid-like molecules (CHEMONTID:0000012)	Steroids and steroid derivatives (CHEMONTID:0000258)	Sulfated steroids (CHEMONTID:0001692)	NA (NA)	NA (NA)	
+draft_8946_00002	cholic acid	C24H40O5	1	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C	InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1	BHQCQFFYRZLCQQ-OELDTZBJSA-N	Organic compounds (CHEMONTID:0000000)	Lipids and lipid-like molecules (CHEMONTID:0000012)	Steroids and steroid derivatives (CHEMONTID:0000258)	Bile acids, alcohols and derivatives (CHEMONTID:0001445)	Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194)	Trihydroxy bile acids, alcohols and derivatives (CHEMONTID:0001104)	
+draft_8946_00005	cis-5-dodecenoic acid	C12H22O2	1	CCCCCC/C=C\CCCC(=O)O	InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h7-8H,2-6,9-11H2,1H3,(H,13,14)/b8-7-	IJBFSOLHRKELLR-FPLPWBNLSA-N	Organic compounds (CHEMONTID:0000000)	Lipids and lipid-like molecules (CHEMONTID:0000012)	Fatty Acyls (CHEMONTID:0003909)	Fatty acids and conjugates (CHEMONTID:0000262)	Medium-chain fatty acids (CHEMONTID:0003086)	NA (NA)	
+draft_8946_00007	LPC(16:0/0:0)	C24H50NO7P	1.35	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O	InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1	ASWBNKHCZGQVJV-HSZRJFAPSA-N	Organic compounds (CHEMONTID:0000000)	Lipids and lipid-like molecules (CHEMONTID:0000012)	Glycerophospholipids (CHEMONTID:0000256)	Glycerophosphocholines (CHEMONTID:0002213)	Lysophosphatidylcholines (CHEMONTID:0001413)	1-acyl-sn-glycero-3-phosphocholines (CHEMONTID:0001638)	
+draft_8946_00008	arachidonic acid	C20H32O2	2	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O	InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-	YZXBAPSDXZZRGB-DOFZRALJSA-N	Organic compounds (CHEMONTID:0000000)	Lipids and lipid-like molecules (CHEMONTID:0000012)	Fatty Acyls (CHEMONTID:0003909)	Fatty acids and conjugates (CHEMONTID:0000262)	Long-chain fatty acids (CHEMONTID:0002949)	NA (NA)	
+draft_8946_00009	linoleic acid	C18H32O2	2	CCCCC/C=C\C/C=C\CCCCCCCC(=O)O	InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-	OYHQOLUKZRVURQ-HZJYTTRNSA-N	Organic compounds (CHEMONTID:0000000)	Lipids and lipid-like molecules (CHEMONTID:0000012)	Fatty Acyls (CHEMONTID:0003909)	Lineolic acids and derivatives (CHEMONTID:0000504)	NA (NA)	NA (NA)	
+draft_8946_00010	cis-13-docosenoic acid	C22H42O2	4	CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O	InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9-	DPUOLQHDNGRHBS-KTKRTIGZSA-N	Organic compounds (CHEMONTID:0000000)	Lipids and lipid-like molecules (CHEMONTID:0000012)	Fatty Acyls (CHEMONTID:0003909)	Fatty acids and conjugates (CHEMONTID:0000262)	Very long-chain fatty acids (CHEMONTID:0002950)	NA (NA)	
diff --git a/processed_data/studies.tsv b/processed_data/studies.tsv
index fe9f61378..4a9924306 100644
--- a/processed_data/studies.tsv
+++ b/processed_data/studies.tsv
@@ -427,9 +427,10 @@ id	name	url	pmid	source	method.type	comment	missing information	authors	mail
 0429	ROASMI_84	10.1021/acs.analchem.9b05765		Publication - Bonini	RP	Submitted by Fangyuan Sun		Paolo Bonini, Tobias Kind, Hiroshi Tsugawa, Dinesh Kumar Barupal, Oliver Fiehn	
 0430	ROASMI_5	10.1016/j.foodchem.2012.08.062		Publication - De Paepe	RP	Submitted by Fangyuan Sun		D. De Paepe, K. Servaes, B. Noten, L. Diels, M. De Loose, B. Van Droogenbroeck, S. Voorspoels 	
 0431	ROASMI_08	10.1021/acs.analchem.9b05135		Publication - Guo	RP			Jian Guo, Tao Huan	
-0432	ROASMI_65	10.1016/j.jchromb.2017.07.016.		Publication - Bruderer	RP			Tobias Bruderer, Emmanuel Varesio, Gérard Hopfgartner	
-0433	ROASMI_66	10.1016/j.jchromb.2017.07.016.		Publication - Bruderer	RP	 mobile phase A was 5 mM ammonium formate in water with an adjusted pH of 3.0 by the addition of formic acid., Submitted by Fangyuan Sun		Tobias Bruderer, Emmanuel Varesio, Gérard Hopfgartner	
-0434	ROASMI_71	10.1016/j.jchromb.2017.07.016.		Publication - Bruderer	RP	 mobile phase A was 5 mM ammonium formate in water with an adjusted pH of 3.0 by the addition of formic acid, Submitted by Fangyuan Sun		Tobias Bruderer, Emmanuel Varesio, Gérard Hopfgartner	
+0432	ROASMI_65	10.1016/j.jchromb.2017.07.016		Publication - Bruderer	RP			Tobias Bruderer, Emmanuel Varesio, Gérard Hopfgartner	
+0433	ROASMI_66	10.1016/j.jchromb.2017.07.016		Publication - Bruderer	RP	 mobile phase A was 5 mM ammonium formate in water with an adjusted pH of 3.0 by the addition of formic acid., Submitted by Fangyuan Sun		Tobias Bruderer, Emmanuel Varesio, Gérard Hopfgartner	
+0434	ROASMI_71	10.1016/j.jchromb.2017.07.016		Publication - Bruderer	RP	 mobile phase A was 5 mM ammonium formate in water with an adjusted pH of 3.0 by the addition of formic acid, Submitted by Fangyuan Sun		Tobias Bruderer, Emmanuel Varesio, Gérard Hopfgartner	
 0435	ROASMI_77	10.1016/j.jchromb.2017.07.016		Publication - Bruderer	RP	Mobile A was 5 mM ammonium acetate in water with an adjusted pH of 8.0 by the addition of ammonium hydroxide, Submitted by Fangyuan Sun		Tobias Bruderer, Emmanuel Varesio, Gérard Hopfgartner	
 0436	ROASMI_85	10.1016/j.jhazmat.2019.121712		Publication - Gago-Ferrero	RP	flow rate:0.2-0.48, Submitted by Fangyuan Sun		Pablo Gago-Ferrero, Anna A. Bletsou, Dimitrios E. Damalas, Reza Aalizadeh, Nikiforos A.Alygizakis, Heinz P.Singer, Juliane Hollender, Nikolaos S. Thomaidis 	
 0437	ROASMI_86	10.1021/acs.jcim.7b00496		Publication - Hall	RP			L. Mark Hall, Dennis W. Hill, Kelly Bugden, Shannon Cawley, Lowell H. Hall, Ming-Hui Chen, David F. Grant	
+draft_8946	test							test	
diff --git a/raw_data/draft_8946/draft_8946_metadata.tsv b/raw_data/draft_8946/draft_8946_metadata.tsv
new file mode 100644
index 000000000..146597bbf
--- /dev/null
+++ b/raw_data/draft_8946/draft_8946_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.A.heptafluorobutyric	eluent.A.heptafluorobutyric.unit	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.B.heptafluorobutyric	eluent.B.heptafluorobutyric.unit	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.C.heptafluorobutyric	eluent.C.heptafluorobutyric.unit	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	eluent.D.heptafluorobutyric	eluent.D.heptafluorobutyric.unit	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
+draft_8946	Waters ACQUITY UPLC HSS T3	L1	150.0	40.0	1.8	40.0	0.28	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	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		0		0		0		0			0		100.0	0.0	0	0	0.0	100.0	0	0	%	%	%	%
diff --git a/raw_data/draft_8946/draft_8946_rtdata.tsv b/raw_data/draft_8946/draft_8946_rtdata.tsv
index 8834e3c56..34b93003c 100644
--- a/raw_data/draft_8946/draft_8946_rtdata.tsv
+++ b/raw_data/draft_8946/draft_8946_rtdata.tsv
@@ -1,11 +1,11 @@
-name	formula	rt	comment	id	pubchem.smiles.isomeric	pubchem.smiles.canonical
-3?-hydroxy-5?-androstan-17-one 3-sulfate	C19H30O5S	1		draft_8946_00001	C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)OS(=O)(=O)O	CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)OS(=O)(=O)O
-cholic acid	C24H40O5	1		draft_8946_00002	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C	CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
-2-hydroxymyristic acid	C14H28O3	0.92		draft_8946_00003		CCCCCCCCCCCCC(C(=O)O)O
-undecylenic acid	C11H20O2	1		draft_8946_00004		C=CCCCCCCCCC(=O)O
-cis-5-dodecenoic acid	C12H22O2	1		draft_8946_00005	CCCCCC/C=C\CCCC(=O)O	CCCCCCC=CCCCC(=O)O
-lauric acid	C12H24O2	1		draft_8946_00006		CCCCCCCCCCCC(=O)O
-LPC(16:0/0:0)	C24H50NO7P	1.35		draft_8946_00007	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O
-arachidonic acid	C20H32O2	2		draft_8946_00008	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O	CCCCCC=CCC=CCC=CCC=CCCCC(=O)O
-linoleic acid	C18H32O2	2		draft_8946_00009	CCCCC/C=C\C/C=C\CCCCCCCC(=O)O	CCCCCC=CCC=CCCCCCCCC(=O)O
-cis-13-docosenoic acid	C22H42O2	4		draft_8946_00010	CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O	CCCCCCCCC=CCCCCCCCCCCCC(=O)O
+id	name	formula	rt	pubchem.cid	pubchem.smiles.isomeric	pubchem.smiles.canonical	pubchem.inchi	pubchem.inchikey	id.chebi	id.hmdb	id.lipidmaps	id.kegg	comment
+draft_8946_00001	3?-hydroxy-5?-androstan-17-one 3-sulfate	C19H30O5S	1.0		C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)OS(=O)(=O)O	CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)OS(=O)(=O)O							
+draft_8946_00002	cholic acid	C24H40O5	1.0		C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C	CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C							
+draft_8946_00003	2-hydroxymyristic acid	C14H28O3	0.92			CCCCCCCCCCCCC(C(=O)O)O							
+draft_8946_00004	undecylenic acid	C11H20O2	1.0			C=CCCCCCCCCC(=O)O							
+draft_8946_00005	cis-5-dodecenoic acid	C12H22O2	1.0		CCCCCC/C=C\CCCC(=O)O	CCCCCCC=CCCCC(=O)O							
+draft_8946_00006	lauric acid	C12H24O2	1.0			CCCCCCCCCCCC(=O)O							
+draft_8946_00007	LPC(16:0/0:0)	C24H50NO7P	1.35		CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O							
+draft_8946_00008	arachidonic acid	C20H32O2	2.0		CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O	CCCCCC=CCC=CCC=CCC=CCCCC(=O)O							
+draft_8946_00009	linoleic acid	C18H32O2	2.0		CCCCC/C=C\C/C=C\CCCCCCCC(=O)O	CCCCCC=CCC=CCCCCCCCC(=O)O							
+draft_8946_00010	cis-13-docosenoic acid	C22H42O2	4.0		CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O	CCCCCCCCC=CCCCCCCCCCCCC(=O)O							
diff --git a/raw_data/studies.tsv b/raw_data/studies.tsv
index b5329ef0e..4a9924306 100644
--- a/raw_data/studies.tsv
+++ b/raw_data/studies.tsv
@@ -433,3 +433,4 @@ id	name	url	pmid	source	method.type	comment	missing information	authors	mail
 0435	ROASMI_77	10.1016/j.jchromb.2017.07.016		Publication - Bruderer	RP	Mobile A was 5 mM ammonium acetate in water with an adjusted pH of 8.0 by the addition of ammonium hydroxide, Submitted by Fangyuan Sun		Tobias Bruderer, Emmanuel Varesio, Gérard Hopfgartner	
 0436	ROASMI_85	10.1016/j.jhazmat.2019.121712		Publication - Gago-Ferrero	RP	flow rate:0.2-0.48, Submitted by Fangyuan Sun		Pablo Gago-Ferrero, Anna A. Bletsou, Dimitrios E. Damalas, Reza Aalizadeh, Nikiforos A.Alygizakis, Heinz P.Singer, Juliane Hollender, Nikolaos S. Thomaidis 	
 0437	ROASMI_86	10.1021/acs.jcim.7b00496		Publication - Hall	RP			L. Mark Hall, Dennis W. Hill, Kelly Bugden, Shannon Cawley, Lowell H. Hall, Ming-Hui Chen, David F. Grant	
+draft_8946	test							test