From 03e4295cffa676a7f7a3f65dc02041a7a5b3c5f8 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jos=C3=A9=20Robles-Molina=2C=20Felipe=20J=2E=20Lara-Ortega?= =?UTF-8?q?=2C=20Bienvenida=20Gilbert-L=C3=B3pez=2C=20Juan=20F=2E=20Garc?= =?UTF-8?q?=C3=ADa-Reyes=2C=20Antonio=20Molina-D=C3=ADaz?= Date: Sat, 12 Oct 2024 15:19:03 +0000 Subject: [PATCH] added dataset dataset_67 --- raw_data/draft_01362/draft_01362_gradient.tsv | 5 + raw_data/draft_01362/draft_01362_info.tsv | 3 + .../draft_01362/draft_01362_metadata.yaml | 30 +++ raw_data/draft_01362/draft_01362_rtdata.tsv | 247 ++++++++++++++++++ 4 files changed, 285 insertions(+) create mode 100644 raw_data/draft_01362/draft_01362_gradient.tsv create mode 100644 raw_data/draft_01362/draft_01362_info.tsv create mode 100644 raw_data/draft_01362/draft_01362_metadata.yaml create mode 100644 raw_data/draft_01362/draft_01362_rtdata.tsv diff --git a/raw_data/draft_01362/draft_01362_gradient.tsv b/raw_data/draft_01362/draft_01362_gradient.tsv new file mode 100644 index 000000000..b55a2c3ca --- /dev/null +++ b/raw_data/draft_01362/draft_01362_gradient.tsv @@ -0,0 +1,5 @@ +t [min] flow rate [ml/min] A [%] B [%] +0 0.5 90 10 +3 0.5 90 10 +25 0.5 0 100 +28 0.5 0 100 diff --git a/raw_data/draft_01362/draft_01362_info.tsv b/raw_data/draft_01362/draft_01362_info.tsv new file mode 100644 index 000000000..3bea2e6c8 --- /dev/null +++ b/raw_data/draft_01362/draft_01362_info.tsv @@ -0,0 +1,3 @@ +id url source comment authors name missing information mail +draft_01362 10.1016/j.chroma.2014.05.003 José Robles-Molina, Felipe J. Lara-Ortega, Bienvenida Gilbert-López, Juan F. García-Reyes, Antonio Molina-Díaz dataset_67 missing information: column temperature +Submitted by Fangyuan Sun. diff --git a/raw_data/draft_01362/draft_01362_metadata.yaml b/raw_data/draft_01362/draft_01362_metadata.yaml new file mode 100644 index 000000000..7c9a3f09f --- /dev/null +++ b/raw_data/draft_01362/draft_01362_metadata.yaml @@ -0,0 +1,30 @@ +column: + name: Agilent ZORBAX Eclipse Plus C18 + id: 4.6 + temperature: -1 + flowrate: 0.5 + usp.code: L1 + length: 50 + particle.size: '1.8' +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: draft_01362 diff --git a/raw_data/draft_01362/draft_01362_rtdata.tsv b/raw_data/draft_01362/draft_01362_rtdata.tsv new file mode 100644 index 000000000..3375e65dd --- /dev/null +++ b/raw_data/draft_01362/draft_01362_rtdata.tsv @@ -0,0 +1,247 @@ +rt comment id pubchem.cid pubchem.smiles.isomeric +0.92 draft_01362_00001 4091 CN(C)C(=N)N=C(N)N +1.35 draft_01362_00002 854019 CN1[C@@H](CCC1=O)C2=CN=CC=C2 +1.36 draft_01362_00003 89594 CN1CCC[C@H]1C2=CN=CC=C2 +1.36 draft_01362_00004 47866 C1CC1NC2=NC(=NC(=N2)N)N +1.36 draft_01362_00005 1639 C1=NNC(=N1)N +1.36 draft_01362_00006 7111 C1=CC(=CC=C1C2=CC=C(C=C2)N)N +1.36 draft_01362_00007 6041 CNC[C@@H](C1=CC(=CC=C1)O)O +1.4 draft_01362_00008 6035169 CC1=NNC(=O)N(C1)/N=C/C2=CN=CC=C2 +1.47 draft_01362_00009 5288826 CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](C=C4)O +1.47 draft_01362_00010 70639 CN1C2=C(C(=O)NC1=O)NC=N2 +1.61 draft_01362_00011 4096 COP(=O)(N)SC +1.63 draft_01362_00012 2083 CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O +1.76 draft_01362_00013 2249 CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O +1.81 draft_01362_00014 3325 C1=C(N=C(S1)N=C(N)N)CSCC/C(=N/S(=O)(=O)N)/N +1.82 draft_01362_00015 5333 C1=CC(=CC=C1N)S(=O)(=O)N +1.83 draft_01362_00016 2756 CC1=C(N=CN1)CSCCNC(=NC)NC#N +1.85 draft_01362_00017 16247 CC1=C(C=CC(=C1)OC(=O)NC)N(C)C +1.86 draft_01362_00018 1982 CC(=O)NP(=O)(OC)SC +1.96 draft_01362_00019 5429 CN1C=NC2=C1C(=O)NC(=O)N2C +2.02 draft_01362_00020 35970 CN(C)C1CSSSC1 +2.03 draft_01362_00021 3001055 CN/C(=C\[N+](=O)[O-])/NCCSCC1=CC=C(O1)CN(C)C +2.21 draft_01362_00022 6046 C1COCCN1N=O +2.22 draft_01362_00023 14210 CNC(=O)CSP(=O)(OC)OC +2.3 draft_01362_00024 32490 CCCOC(=O)NCCCN(C)C +2.39 draft_01362_00025 2151 CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N +2.66 draft_01362_00026 1983 CC(=O)NC1=CC=C(C=C1)O +2.66 draft_01362_00027 13591 C1CCN(C1)N=O +2.7 draft_01362_00028 5367980 CC(C)(/C=N/OC(=O)NC)S(=O)C +2.77 draft_01362_00029 4173 CC1=NC=C(N1CCO)[N+](=O)[O-] +2.78 draft_01362_00030 9294 C[C@@H]([C@@H](C1=CC=CC=C1)O)NC +2.8 draft_01362_00031 2153 CN1C2=C(C(=O)N(C1=O)C)NC=N2 +3.16 draft_01362_00032 5284371 CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O +3.27 draft_01362_00033 25429 COC(=O)NC1=NC2=CC=CC=C2N1 +3.66 draft_01362_00034 3000540 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