From 659df2305f739f2f9d1422bd3029a139f54e2873 Mon Sep 17 00:00:00 2001 From: albertogilf Date: Wed, 6 May 2026 18:31:05 +0200 Subject: [PATCH 1/4] Update flow rate and values in gradient data According to the manuscript https://www.mdpi.com/2218-1989/9/5/85 The gradient data is this one :) --- processed_data/0428/0428_gradient.tsv | 8 +++++--- 1 file changed, 5 insertions(+), 3 deletions(-) diff --git a/processed_data/0428/0428_gradient.tsv b/processed_data/0428/0428_gradient.tsv index f08c9b010..bffd92ff4 100644 --- a/processed_data/0428/0428_gradient.tsv +++ b/processed_data/0428/0428_gradient.tsv @@ -1,4 +1,6 @@ t [min] flow rate [ml/min] A [%] B [%] -0 -0.72 98 2 -14 -0.72 0 100 -17 -0.72 0 100 +0 0.4 98 2 +14 0.4 0 100 +17 0.4 0 100 +17 0.4 98 2 +25 0.4 98 2 From 5b29612ef3da6c4bacd02eeb1e6e92a84f041eeb Mon Sep 17 00:00:00 2001 From: Github Actions Date: Wed, 6 May 2026 16:38:51 +0000 Subject: [PATCH 2/4] Preprocessing 0428 --- processed_data/0428/0428_gradient.tsv | 8 +- processed_data/0428/0428_metadata.tsv | 4 +- processed_data/0428/0428_report_canonical.pdf | Bin 8810 -> 8708 bytes processed_data/0428/0428_report_isomeric.pdf | Bin 8922 -> 8820 bytes .../0428/0428_rtdata_isomeric_success.tsv | 4 +- .../0428/0428_validation_qspr_outliers.tsv | 6 +- processed_data/studies.tsv | 248 +++++++++--------- 7 files changed, 135 insertions(+), 135 deletions(-) diff --git a/processed_data/0428/0428_gradient.tsv b/processed_data/0428/0428_gradient.tsv index bffd92ff4..07f43b65d 100644 --- a/processed_data/0428/0428_gradient.tsv +++ b/processed_data/0428/0428_gradient.tsv @@ -1,6 +1,4 @@ t [min] flow rate [ml/min] A [%] B [%] -0 0.4 98 2 -14 0.4 0 100 -17 0.4 0 100 -17 0.4 98 2 -25 0.4 98 2 +0 98 2 +14 0 100 +17 0 100 diff --git a/processed_data/0428/0428_metadata.tsv b/processed_data/0428/0428_metadata.tsv index b3e8c6c9a..a034d410d 100644 --- a/processed_data/0428/0428_metadata.tsv +++ b/processed_data/0428/0428_metadata.tsv @@ -1,2 +1,2 @@ -id column.name 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zyN;)-SGxuYJ)tFi1Oq+SaU`l@6kwv)pmx%{m3u~6nYy&BCtO)Yn+YEcZU0ScpMVDEj$i|-Dbw2u{aJKh6iJ; NFkoY2=i^7f{{Ygi(Ek7c diff --git a/processed_data/0428/0428_rtdata_isomeric_success.tsv b/processed_data/0428/0428_rtdata_isomeric_success.tsv index e10cb99d8..47ed4f4e7 100644 --- a/processed_data/0428/0428_rtdata_isomeric_success.tsv +++ b/processed_data/0428/0428_rtdata_isomeric_success.tsv @@ -49,7 +49,7 @@ id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfi 0428_00048 C18H24O3 7.86 C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=C(C=C34)O)O InChI=1S/C18H24O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,17,19-21H,2-7H2,1H3/t11-,12+,14-,17-,18-/m0/s1 DILDHNKDVHLEQB-XSSYPUMDSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Estrane steroids (CHEMONTID:0001466) Estrogens and derivatives (CHEMONTID:0003570) NA (NA) 0428_00049 C21H30O5 7.97 C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C=O)O InChI=1S/C21H30O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h11-12,14-17,19,22,25H,2-10H2,1H3/t12-,14+,15+,16-,17+,19-,20+,21-/m1/s1 IIBOWSHDTFRYKU-HLQMJBJHSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Hydroxysteroids (CHEMONTID:0001295) 21-hydroxysteroids (CHEMONTID:0003095) NA (NA) 0428_00050 C18H22O3 7.97 C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)C[C@@H](C4=C3C=CC(=C4)O)O InChI=1S/C18H22O3/c1-18-7-6-12-11-3-2-10(19)8-14(11)16(20)9-13(12)15(18)4-5-17(18)21/h2-3,8,12-13,15-16,19-20H,4-7,9H2,1H3/t12-,13-,15+,16+,18+/m1/s1 HTORTGVWUGQTHQ-WUAUYOTNSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Estrane steroids (CHEMONTID:0001466) Estrogens and derivatives (CHEMONTID:0003570) NA (NA) -0428_00051 C19H28O3 8.0 C[C@]12CC[C@@H](C[C@@H]1CC(=O)[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h11-14,17,20H,3-10H2,1-2H3/t11-,12+,13+,14+,17+,18+,19+/m1/s1 ONVVZSHYQMOXLN-ZVMDJWLLSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Androstane steroids (CHEMONTID:0003568) Androgens and derivatives (CHEMONTID:0001467) NA (NA) +0428_00051 C19H28O3 8 C[C@]12CC[C@@H](C[C@@H]1CC(=O)[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h11-14,17,20H,3-10H2,1-2H3/t11-,12+,13+,14+,17+,18+,19+/m1/s1 ONVVZSHYQMOXLN-ZVMDJWLLSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Androstane steroids (CHEMONTID:0003568) Androgens and derivatives (CHEMONTID:0001467) NA (NA) 0428_00052 C19H28O3 8.01 C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@@H](C4=O)O)C)O InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h3,12-16,20-21H,4-10H2,1-2H3/t12-,13+,14-,15-,16-,18-,19-/m0/s1 QQIVKFZWLZJXJT-HLUDHZFRSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Androstane steroids (CHEMONTID:0003568) Androgens and derivatives (CHEMONTID:0001467) NA (NA) 0428_00053 C21H28O5 8.03 C[C@]12CCC3C(C1CC[C@@H]2C(=O)CO)CCC4=CC(=O)CC[C@]34C(=O)O InChI=1S/C21H28O5/c1-20-8-7-16-14(15(20)4-5-17(20)18(24)11-22)3-2-12-10-13(23)6-9-21(12,16)19(25)26/h10,14-17,22H,2-9,11H2,1H3,(H,25,26)/t14?,15?,16?,17-,20+,21-/m1/s1 RUPOMAOZPOVHQZ-TTYNRZOGSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Hydroxysteroids (CHEMONTID:0001295) 21-hydroxysteroids (CHEMONTID:0003095) NA (NA) 0428_00054 C19H28O3 8.03 C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC(=O)[C@@H]4O)C)O InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h3,12-15,17,20,22H,4-10H2,1-2H3/t12-,13+,14-,15-,17-,18-,19-/m0/s1 AKRBLZKRYPEVIK-PEMPUTJUSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Androstane steroids (CHEMONTID:0003568) Androgens and derivatives (CHEMONTID:0001467) NA (NA) @@ -147,7 +147,7 @@ id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfi 0428_00146 C19H28O2 10.89 C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)O)C InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1 FMGSKLZLMKYGDP-USOAJAOKSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Androstane steroids (CHEMONTID:0003568) Androgens and derivatives (CHEMONTID:0001467) NA (NA) 0428_00147 C21H30O3 10.9 CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1 DBPWSSGDRRHUNT-CEGNMAFCSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Pregnane steroids (CHEMONTID:0003569) Gluco/mineralocorticoids, progestogins and derivatives (CHEMONTID:0001468) NA (NA) 0428_00148 C19H26O2 10.98 C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CCC(=O)C4)C InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,14-16H,4-11H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1 SQGZFRITSMYKRH-QAGGRKNESA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Androstane steroids (CHEMONTID:0003568) Androgens and derivatives (CHEMONTID:0001467) NA (NA) -0428_00149 C21H36O3 11.0 C[C@@H]([C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C)O)O InChI=1S/C21H36O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h13-18,22-24H,4-12H2,1-3H3/t13-,14+,15+,16+,17-,18-,19-,20-,21-/m0/s1 SCPADBBISMMJAW-UHHUKTEYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Pregnane steroids (CHEMONTID:0003569) Gluco/mineralocorticoids, progestogins and derivatives (CHEMONTID:0001468) NA (NA) +0428_00149 C21H36O3 11 C[C@@H]([C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C)O)O InChI=1S/C21H36O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h13-18,22-24H,4-12H2,1-3H3/t13-,14+,15+,16+,17-,18-,19-,20-,21-/m0/s1 SCPADBBISMMJAW-UHHUKTEYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Pregnane steroids (CHEMONTID:0003569) Gluco/mineralocorticoids, progestogins and derivatives (CHEMONTID:0001468) NA (NA) 0428_00150 C19H28O2 11.17 C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@H](C4)O)C InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14+,15+,16+,18+,19+/m1/s1 FMGSKLZLMKYGDP-HKQXQEGQSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Androstane steroids (CHEMONTID:0003568) Androgens and derivatives (CHEMONTID:0001467) NA (NA) 0428_00151 C19H24O3 11.26 C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=C(C=C34)OC)O InChI=1S/C19H24O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,20H,3-8H2,1-2H3/t12-,13+,15-,19-/m0/s1 WHEUWNKSCXYKBU-QPWUGHHJSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Estrane steroids (CHEMONTID:0001466) Estrogens and derivatives (CHEMONTID:0003570) NA (NA) 0428_00152 C21H34O3 11.3 C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O InChI=1S/C21H34O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h13-18,22-23H,3-12H2,1-2H3/t13-,14+,15-,16-,17-,18+,20-,21-/m0/s1 CYKYBWRSLLXBOW-GDYGHMJCSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Hydroxysteroids (CHEMONTID:0001295) 21-hydroxysteroids (CHEMONTID:0003095) NA (NA) diff --git a/processed_data/0428/0428_validation_qspr_outliers.tsv b/processed_data/0428/0428_validation_qspr_outliers.tsv index af3ed6c8e..8862d0261 100644 --- a/processed_data/0428/0428_validation_qspr_outliers.tsv +++ b/processed_data/0428/0428_validation_qspr_outliers.tsv @@ -1,3 +1,5 @@ id error -0428_00001 1.8743774538377531 -0428_00136 1.7824077318015537 +0428_00001 1.855329629155455 +0428_00090 1.5706361701919 +0428_00136 1.7093522373411147 +0428_00154 1.7055241530997076 diff --git a/processed_data/studies.tsv b/processed_data/studies.tsv index 9e4c7f6e3..d3981b509 100644 --- a/processed_data/studies.tsv +++ b/processed_data/studies.tsv @@ -4,47 +4,47 @@ id name url pmid source method.type comment missing information authors mail mod 0003 IPB_Halle https://doi.org/10.1007/s00216-013-6954-6; 10.1016/j.phytochem.2014.10.003 23615935 PredRet RP temperature, flow rate J. Stanstrup, M. Gerlich, L. O. Dragsted, S. Neumann; N. Strehmel, C. Böttcher, S. Schmidt, D. Scheel 0004 MTBLS20 https://doi.org/10.1021/ac300829f 22770225 PredRet RP different chromatographic conditions of HPLC and UHPLC but only one RT temperature A. Roux, Y. Xu, J.-F. Heilier, M.-F. Olivier, E. Ezan, J.-C. Tabe, C. Junot 0005 MTBLS38 https://doi.org/10.1002/minf.201400016 PredRet RP different flow rates during gradient (0,25 and 0,4 ml/min) Beisken et al. ESSENTIAL_METADATA_FEATURES_UNAVAILABLE -0006 MTBLS39 https://doi.org/10.1186/gb-2013-14-6-r54 PredRet RP guard column temperature Dal Santo et al. +0006 MTBLS39 https://doi.org/10.1186/gb-2013-14-6-r54 PredRet RP guard column temperature Dal Santo et al. EXCLUDE_FROM_EVALUATION, ESSENTIAL_METADATA_FEATURES_UNAVAILABLE 0007 MTBLS87 https://doi.org/10.1039/C4MB00346B PredRet HILIC temperature R. Chaleckis, M. Ebe, T. Pluskal, I. Murakami, H. Kondoh, M. Yanagida -0008 MTBLS4 https://doi.org/10.1002/rcm.4015 19347970 PredRet RP A. Koulman, G. Woffendin, V. K. Narayana, H. Welchman, C. Crone, D. A. Volmer +0008 MTBLS4 https://doi.org/10.1002/rcm.4015 19347970 PredRet RP A. Koulman, G. Woffendin, V. K. Narayana, H. Welchman, C. Crone, D. A. Volmer EXCLUDE_FROM_EVALUATION 0009 RIKEN https://doi.org/10.1093/pcp/pcn183 19054808 PredRet RP column length, ID and particle size Y. Sawada, K. Akiyama, A. Sakata, A. Kuwahara, H. Otsuki, T. Sakurai, K. Saito, M. Y. Hirai -0010 FEM_lipids https://doi.org/10.1016/j.talanta.2015.03.003 PredRet RP A. Della Corts, G. Chitarrini, I. Di Gangim D. Masuero, E. Soini, F. Mattivi, U. Vrhovsek +0010 FEM_lipids https://doi.org/10.1016/j.talanta.2015.03.003 PredRet RP A. Della Corts, G. Chitarrini, I. Di Gangim D. Masuero, E. Soini, F. Mattivi, U. Vrhovsek ESSENTIAL_METADATA_FEATURES_UNAVAILABLE 0011 FEM_orbitrap_plasma https://doi.org/10.1016/j.talanta.2015.03.003 PredRet RP column length, ID and particle size; temperature, gradient and flow rate A. Della Corts, G. Chitarrini, I. Di Gangim D. Masuero, E. Soini, F. Mattivi, U. Vrhovsek 0012 FEM_orbitrap_urine https://doi.org/10.1016/j.talanta.2015.03.003 PredRet RP column length, ID and particle size; temperature, gradient and flow rate A. Della Corts, G. Chitarrini, I. Di Gangim D. Masuero, E. Soini, F. Mattivi, U. Vrhovsek -0013 MTBLS17 https://doi.org/10.1016/j.aca.2012.07.013 PredRet RP column name not specific temperature Ressom et al. -0014 MTBLS19 https://doi.org/10.1021/pr300673x PredRet RP column name not specific temperature Xiao et al. -0015 MTBLS36 https://doi.org/10.1038/sdata.2014.29 PredRet RP different flow rates during gradient (0,25 and 0,4 ml/min) Beisken et al. +0013 MTBLS17 https://doi.org/10.1016/j.aca.2012.07.013 PredRet RP column name not specific temperature Ressom et al. ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0014 MTBLS19 https://doi.org/10.1021/pr300673x PredRet RP column name not specific temperature Xiao et al. ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0015 MTBLS36 https://doi.org/10.1038/sdata.2014.29 PredRet RP different flow rates during gradient (0,25 and 0,4 ml/min) Beisken et al. ESSENTIAL_METADATA_FEATURES_UNAVAILABLE 0016 MTBLS52 metaboloLights PredRet RP 0017 UFZ_Phenomenex www.massbank.eu PredRet RP temperature, gradient and flow rate 0018 UniToyama_Atlantis www.massbank.eu PredRet RP temperature, gradient and flow rate 0019 Eawag_XBridgeC18 https://doi.org/10.1021/es4044374, 10.1002/jms.3131 24417318 PredRet RP E. L. Schymanski, H. P. Singer, P. Longrée, M. Loos, M. Ruff, M. A. Stravs, C. R. Vidal, J. Hollender; M. A. Stravs, E. L. Schymanski, H. P. Singer, J. Hollender 0020 Cao_HILIC https://doi.org/10.1007/s11306-014-0727-x PredRet HILIC unknown amount of solvent flow rate M. Cao, K. Fraser, J. Huege, T. Featonby, S. Rasmussen, C. Jones 0021 MPI_Symmetry https://doi.org/10.1021/ac101825k 21182243 PredRet RP incorrect particle size temperature, flow rate F. Rasche, A. Svatoš, R. K. Maddula, C. Böttcher, S. Böcker -0022 1290SQ PredRet RP temperature, gradient and flow rate -0023 PFR-TK72 PredRet RP -0024 Waters ACQUITY UPLC with synapt G1 PredRet RP column length, ID and particle size; temperature, gradient and flow rate +0022 1290SQ PredRet RP temperature, gradient and flow rate EXCLUDE_FROM_EVALUATION, ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0023 PFR-TK72 PredRet RP EXCLUDE_FROM_EVALUATION, ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0024 Waters ACQUITY UPLC with synapt G1 PredRet RP column length, ID and particle size; temperature, gradient and flow rate EXCLUDE_FROM_EVALUATION 0025 OBSF PredRet RP temperature 0026 re PredRet Other column length and ID; temperature, gradient and flow rate 0027 KI_GIAR_zic_HILIC_ph2_7 https://doi.org/10.1021/acs.analchem.7b00925 PredRet HILIC S. Naz, H. Gallart-Ayala, S. N. Reinke, C. Mathon, R. Blankley, R. Chaleckis, C. E. Wheelock 0028 CS6 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. 0029 CS3 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. -0030 CS11 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. -0031 CS12 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. +0030 CS11 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0031 CS12 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. ESSENTIAL_METADATA_FEATURES_UNAVAILABLE 0032 CS13 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. -0033 CS15 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. -0034 CS16 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. +0033 CS15 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0034 CS16 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. ESSENTIAL_METADATA_FEATURES_UNAVAILABLE 0036 CS8 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. 0037 CS9 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet Other Low et al. 0038 CS10 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. -0039 CS21 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. +0039 CS21 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. ESSENTIAL_METADATA_FEATURES_UNAVAILABLE 0040 CS7 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. 0041 CS23 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP incorrect particle size flow rate Low et al. -0042 CS24 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. +0042 CS24 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. ESSENTIAL_METADATA_FEATURES_UNAVAILABLE 0043 C18_SOP3 PredRet RP column length, ID and particle size; temperature, gradient and flow rate 0044 HILIC_BDD_2 PredRet HILIC column length, ID and particle size 0045 Bade_Publi https://doi.org/10.1016/j.scitotenv.2015.08.078 PredRet RP temperature R. Bade, L. Bijlsma, T. H. Miller, L. P. Barron, J. V. Sancho, F. Hernández -0046 Waters_Chiu_T3_pos PredRet RP column length, ID and particle size; temperature -0047 Acquity HSST3-RP-60mn PredRet RP column length, ID and particle size; temperature +0046 Waters_Chiu_T3_pos PredRet RP column length, ID and particle size; temperature EXCLUDE_FROM_EVALUATION, ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0047 Acquity HSST3-RP-60mn PredRet RP column length, ID and particle size; temperature ESSENTIAL_METADATA_FEATURES_UNAVAILABLE 0048 BDD_C18 PredRet RP column length and ID 0049 CS2 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. 0050 CS1 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. @@ -53,19 +53,19 @@ id name url pmid source method.type comment missing information authors mail mod 0053 CS20 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet Other Low et al. 0054 LIFE_old https://doi.org/10.1016/j.aca.2011.12.065 PredRet RP temperature and flow rate T. Barri, J. Holmer-Jensen, K. Hermansen, L. O. Dragsted 0055 LIFE_new https://doi.org/10.1016/j.aca.2011.12.065 PredRet RP temperature and flow rate T. Barri, J. Holmer-Jensen, K. Hermansen, L. O. Dragsted -0056 CS4 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. -0057 CS5 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. -0058 CS18 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP column name not specific Low et al. -0059 CS19 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP column name not specific Low et al. +0056 CS4 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. EXCLUDE_FROM_EVALUATION, ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0057 CS5 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. EXCLUDE_FROM_EVALUATION, ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0058 CS18 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP column name not specific Low et al. ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0059 CS19 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP column name not specific Low et al. EXCLUDE_FROM_EVALUATION, ESSENTIAL_METADATA_FEATURES_UNAVAILABLE 0060 CS22 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. -0061 cuw PredRet RP unknown amount of solvent temperature, gradient and flow rate +0061 cuw PredRet RP unknown amount of solvent temperature, gradient and flow rate ESSENTIAL_METADATA_FEATURES_UNAVAILABLE 0062 JP_RP PredRet RP temperature, gradient and flow rate 0063 RPMMFDA PredRet RP column length, ID and particle size; temperature, gradient and flow rate 0064 RPFDAMM PredRet RP column length, ID and particle size; temperature, gradient and flow rate 0065 RP1 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman 0066 RP2 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman 0067 RP3 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0068 RP4 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0068 RP4 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman ESSENTIAL_METADATA_FEATURES_UNAVAILABLE 0069 RP5 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth Other temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman 0070 RP6 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman 0071 RP7 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman @@ -99,7 +99,7 @@ id name url pmid source method.type comment missing information authors mail mod 0099 RP35 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman 0100 RP36 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman 0101 RP37 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0102 RP38 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0102 RP38 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman ESSENTIAL_METADATA_FEATURES_UNAVAILABLE 0103 HILIC1 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman 0104 HILIC2 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman 0105 HILIC3 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman @@ -120,43 +120,43 @@ id name url pmid source method.type comment missing information authors mail mod 0120 HILIC18 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman 0121 HILIC19 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman 0122 RP1 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0123 RP2 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0123 RP2 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman EXCLUDE_FROM_EVALUATION 0124 RP3 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0125 RP4 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0125 RP4 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman ESSENTIAL_METADATA_FEATURES_UNAVAILABLE 0126 RP5 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth Other temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman 0127 RP6 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0128 RP7 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0128 RP7 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman EXCLUDE_FROM_EVALUATION 0129 RP8 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0130 RP9 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0131 RP10 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0132 RP11 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0133 RP12 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0130 RP9 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman EXCLUDE_FROM_EVALUATION +0131 RP10 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman EXCLUDE_FROM_EVALUATION +0132 RP11 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman EXCLUDE_FROM_EVALUATION +0133 RP12 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman EXCLUDE_FROM_EVALUATION 0134 RP13 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman 0135 RP14 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0136 RP15 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0137 RP16 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0136 RP15 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman EXCLUDE_FROM_EVALUATION +0137 RP16 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman EXCLUDE_FROM_EVALUATION 0138 RP17 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0139 RP18 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0139 RP18 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman EXCLUDE_FROM_EVALUATION 0140 RP19 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman 0141 RP20 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman 0142 RP21 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0143 RP22 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0143 RP22 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman EXCLUDE_FROM_EVALUATION 0144 RP23 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0145 RP24 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0145 RP24 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman EXCLUDE_FROM_EVALUATION 0146 RP25 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman 0147 RP26 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0148 RP27 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0149 RP28 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0148 RP27 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman EXCLUDE_FROM_EVALUATION +0149 RP28 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman EXCLUDE_FROM_EVALUATION 0150 RP29 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0151 RP30 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0152 RP31 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0151 RP30 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman EXCLUDE_FROM_EVALUATION +0152 RP31 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman EXCLUDE_FROM_EVALUATION 0153 RP32 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0154 RP33 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0155 RP34 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0156 RP35 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0157 RP36 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0154 RP33 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman EXCLUDE_FROM_EVALUATION +0155 RP34 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman EXCLUDE_FROM_EVALUATION +0156 RP35 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman EXCLUDE_FROM_EVALUATION +0157 RP36 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman EXCLUDE_FROM_EVALUATION 0158 RP37 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0159 RP38 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0159 RP38 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman ESSENTIAL_METADATA_FEATURES_UNAVAILABLE 0160 HILIC1 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman 0161 HILIC2 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman 0162 HILIC3 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman @@ -202,22 +202,22 @@ id name url pmid source method.type comment missing information authors mail mod 0202 temp41_neg https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting 0203 temp42.5_pos https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting 0204 temp42.5_neg https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting -0205 Orbitrap1 PredRet RP temperature and flow rate +0205 Orbitrap1 PredRet RP temperature and flow rate EXCLUDE_FROM_EVALUATION, ESSENTIAL_METADATA_FEATURES_UNAVAILABLE 0206 RP_PSB_HF PredRet RP gradient, temperatur, flow rate -0207 hypergold_pea PredRet RP gradient, temperatur, flow rate +0207 hypergold_pea PredRet RP gradient, temperatur, flow rate EXCLUDE_FROM_EVALUATION 0208 IJM_TEST PredRet HILIC column length, ID, particle size, gradient, temperature, flow rate 0209 SMRT PredRet RP column length, ID, particle size, gradient, temperature, flow rate -0210 ABC PredRet RP column name not specific temperature, gradient, flow rate -0211 SNU-Test PredRet RP gradient: missing times temperature +0210 ABC PredRet RP column name not specific temperature, gradient, flow rate ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0211 SNU-Test PredRet RP gradient: missing times temperature ESSENTIAL_METADATA_FEATURES_UNAVAILABLE 0212 SNU_RP_70 PredRet RP column length, ID, particle size, gradient, temperature, flow rate 0213 SNU_RP_108 PredRet RP column length, ID, particle size, gradient, temperature, flow rate -0214 SNU_RP_10 PredRet RP column length, ID, particle size, gradient, temperature, flow rate -0215 SNU_RP_20 PredRet RP column length, ID, particle size, gradient, temperature, flow rate +0214 SNU_RP_10 PredRet RP column length, ID, particle size, gradient, temperature, flow rate EXCLUDE_FROM_EVALUATION +0215 SNU_RP_20 PredRet RP column length, ID, particle size, gradient, temperature, flow rate EXCLUDE_FROM_EVALUATION 0216 SNU_RP_30 PredRet RP column length, ID, particle size, gradient, temperature, flow rate 0217 SNU_RP_50 PredRet RP column length, ID, particle size, gradient, temperature, flow rate 0218 #HILIC_tip PredRet all 0219 SNU_RIKEN_POS PredRet RP column length, ID, particle size, gradient, temperature, flow rate -0220 cecum_JS PredRet RP gradient: missing times temperature +0220 cecum_JS PredRet RP gradient: missing times temperature ESSENTIAL_METADATA_FEATURES_UNAVAILABLE 0221 SNU_RP_indole_annotation PredRet RP column length, ID, particle size, gradient, temperature, flow rate 0223 SNU_RP_indole_order PredRet RP column length, ID, particle size, gradient, temperature, flow rate 0224 JKD_Probiotics PredRet RP column length, ID, particle size, gradient, temperature, flow rate @@ -225,11 +225,11 @@ id name url pmid source method.type comment missing information authors mail mod 0226 SNU_organoid PredRet RP column length, ID, temperature, gradient, flow rate 0227 Meister zic-pHILIC ph9.3 PredRet HILIC gradient: missing times - 0228 AnnieTestFiehn PredRet HILIC temperature, flow rate -0229 Dafachronic acids BGC RP E.-M. Harrieder, M. Witting +0229 Dafachronic acids BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE 0230 AjsUoB PredRet column length, ID, particle size, gradient, temperature, flow rate 0231 HPOS_ROI_V_3_1_1 The National Phenome Centre’s Open Platform for LC-MS-Based Metabolomics HILIC -0232 LNEG_ROI_V_5_1_1 The National Phenome Centre’s Open Platform for LC-MS-Based Metabolomics RP -0233 LPOS_ROI_V_5_1_1 The National Phenome Centre’s Open Platform for LC-MS-Based Metabolomics RP +0232 LNEG_ROI_V_5_1_1 The National Phenome Centre’s Open Platform for LC-MS-Based Metabolomics RP ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0233 LPOS_ROI_V_5_1_1 The National Phenome Centre’s Open Platform for LC-MS-Based Metabolomics RP ESSENTIAL_METADATA_FEATURES_UNAVAILABLE 0234 RNEG_ROI_V_3_1_0 The National Phenome Centre’s Open Platform for LC-MS-Based Metabolomics RP 0235 RPOS_ROI_V_3_1_1 The National Phenome Centre’s Open Platform for LC-MS-Based Metabolomics RP 0236 MSMS_pos_30_ACN_HSS T3 Dataset - BGC RP E.-M. Harrieder, M. Witting @@ -240,14 +240,14 @@ id name url pmid source method.type comment missing information authors mail mod 0241 MSMS_neg_50_ACN_HSS T3 Dataset - BGC RP E.-M. Harrieder, M. Witting 0242 CCS_pos_40_ACN_HSS T3 Dataset - BGC RP E.-M. Harrieder, M. Witting 0243 CCS_neg_40_ACN_HSS T3 Dataset - BGC RP E.-M. Harrieder, M. Witting -0244 MSMS_pos_30_ACN_XB-C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0245 MSMS_neg_30_ACN_XB-C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0246 MSMS_pos_40_ACN_XB-C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0247 MSMS_neg_40_ACN_XB-C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0248 MSMS_pos_50_ACN_XB-C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0249 MSMS_neg_50_ACN_XB-C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0250 CCS_pos_40_ACN_XB-C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0251 CCS_neg_40_ACN_XB-C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0244 MSMS_pos_30_ACN_XB-C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0245 MSMS_neg_30_ACN_XB-C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0246 MSMS_pos_40_ACN_XB-C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0247 MSMS_neg_40_ACN_XB-C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0248 MSMS_pos_50_ACN_XB-C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0249 MSMS_neg_50_ACN_XB-C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0250 CCS_pos_40_ACN_XB-C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0251 CCS_neg_40_ACN_XB-C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE 0252 MSMS_pos_30_ACN_BEH C18 Dataset - BGC RP E.-M. Harrieder, M. Witting 0253 MSMS_neg_30_ACN_BEH C18 Dataset - BGC RP E.-M. Harrieder, M. Witting 0254 MSMS_pos_40_ACN_BEH C18 Dataset - BGC RP E.-M. Harrieder, M. Witting @@ -257,11 +257,11 @@ id name url pmid source method.type comment missing information authors mail mod 0258 CCS_pos_40_ACN_BEH C18 Dataset - BGC RP E.-M. Harrieder, M. Witting 0259 CCS_neg_40_ACN_BEH C18 Dataset - BGC RP E.-M. Harrieder, M. Witting 0260 Synergi_Pos https://doi.org/10.1021/acs.analchem.1c00972 Dataset - Huber RP C. Huber -0261 Synergi_Neg https://doi.org/10.1021/acs.analchem.1c00972 Dataset - Huber RP C. Huber -0262 SPECIMEN_Pos https://doi.org/10.1021/acs.analchem.1c00972 Dataset - Huber RP C. Huber -0263 SPECIMEN_Neg https://doi.org/10.1021/acs.analchem.1c00972 Dataset - Huber RP C. Huber +0261 Synergi_Neg https://doi.org/10.1021/acs.analchem.1c00972 Dataset - Huber RP C. Huber ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0262 SPECIMEN_Pos https://doi.org/10.1021/acs.analchem.1c00972 Dataset - Huber RP C. Huber ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0263 SPECIMEN_Neg https://doi.org/10.1021/acs.analchem.1c00972 Dataset - Huber RP C. Huber ESSENTIAL_METADATA_FEATURES_UNAVAILABLE 0264 AR Dataset - Rutz RP Adriano Rutz -0265 MZ Dataset - Zdouc RP Mitja Zdouc +0265 MZ Dataset - Zdouc RP Mitja Zdouc EXCLUDE_FROM_EVALUATION 0266 Kruve Lab_1 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve 0267 Kruve Lab_2 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve 0268 Kruve Lab_3 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve @@ -270,26 +270,26 @@ id name url pmid source method.type comment missing information authors mail mod 0271 Kruve Lab_6 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve 0272 Kruve Lab_7 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve 0273 Kruve Lab_8 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve -0274 Kruve Lab_9 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve -0275 Kruve Lab_10 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve -0276 Kruve Lab_11 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve -0277 Kruve Lab_12 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve -0278 Kruve Lab_13 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve -0279 Kruve Lab_14 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve -0280 Kruve Lab_15 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve -0281 Kruve Lab_16 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve +0274 Kruve Lab_9 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0275 Kruve Lab_10 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0276 Kruve Lab_11 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0277 Kruve Lab_12 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0278 Kruve Lab_13 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0279 Kruve Lab_14 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0280 Kruve Lab_15 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0281 Kruve Lab_16 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve ESSENTIAL_METADATA_FEATURES_UNAVAILABLE 0282 Kruve Lab_17 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi HILIC A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve 0283 Kruve Lab_18 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi HILIC A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve -0284 Kruve Lab_19 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve -0285 Kruve Lab_20 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve -0286 Kruve Lab_21 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve -0287 Kruve Lab_22 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve +0284 Kruve Lab_19 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0285 Kruve Lab_20 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0286 Kruve Lab_21 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0287 Kruve Lab_22 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve ESSENTIAL_METADATA_FEATURES_UNAVAILABLE 0288 Kruve Lab_23 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve 0289 Kruve Lab_24 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve 0290 Kruve Lab_25 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve 0291 Kruve Lab_26 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve -0292 Kruve Lab_27 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve -0293 Kruve Lab_28 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve +0292 Kruve Lab_27 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0293 Kruve Lab_28 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve ESSENTIAL_METADATA_FEATURES_UNAVAILABLE 0294 Kruve Lab_29 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve 0295 Kruve Lab_30 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve 0296 reserved for Kruve Lab @@ -306,38 +306,38 @@ id name url pmid source method.type comment missing information authors mail mod 0307 reserved for Kruve Lab 0308 reserved for Kruve Lab 0309 reserved for Kruve Lab -0310 MSMS_pos_30_ACN_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting -0311 MSMS_neg_30_ACN_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting -0312 MSMS_pos_40_ACN_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting -0313 MSMS_neg_40_ACN_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting -0314 MSMS_pos_50_ACN_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting -0315 MSMS_neg_50_ACN_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting -0316 CCS_pos_40_ACN_Raptor Biphenyl Dataset - BGC RP removed 1 entries with no retention times E.-M. Harrieder, M. Witting -0317 CCS_neg_40_ACN_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting -0318 MSMS_pos_30_MeOH_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting -0319 MSMS_neg_30_MeOH_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting -0320 MSMS_pos_40_MeOH_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting -0321 MSMS_neg_40_MeOH_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting -0322 MSMS_pos_50_MeOH_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting -0323 MSMS_neg_50_MeOH_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting -0324 CCS_pos_40_MeOH_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting -0325 CCS_neg_40_MeOH_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting -0326 MSMS_pos_30_ACN_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0327 MSMS_neg_30_ACN_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0328 MSMS_pos_40_ACN_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0329 MSMS_neg_40_ACN_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0330 MSMS_pos_50_ACN_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0331 MSMS_neg_50_ACN_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0332 CCS_pos_40_ACN_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0333 CCS_neg_40_ACN_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0334 MSMS_pos_30_MeOH_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0335 MSMS_neg_30_MeOH_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0336 MSMS_pos_40_MeOH_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0337 MSMS_neg_40_MeOH_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0338 MSMS_pos_50_MeOH_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0339 MSMS_neg_50_MeOH_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0340 CCS_pos_40_MeOH_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0341 CCS_neg_40_MeOH_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0310 MSMS_pos_30_ACN_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0311 MSMS_neg_30_ACN_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0312 MSMS_pos_40_ACN_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0313 MSMS_neg_40_ACN_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0314 MSMS_pos_50_ACN_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0315 MSMS_neg_50_ACN_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0316 CCS_pos_40_ACN_Raptor Biphenyl Dataset - BGC RP removed 1 entries with no retention times E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0317 CCS_neg_40_ACN_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0318 MSMS_pos_30_MeOH_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0319 MSMS_neg_30_MeOH_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0320 MSMS_pos_40_MeOH_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0321 MSMS_neg_40_MeOH_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0322 MSMS_pos_50_MeOH_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0323 MSMS_neg_50_MeOH_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0324 CCS_pos_40_MeOH_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0325 CCS_neg_40_MeOH_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting EXCLUDE_FROM_EVALUATION, ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0326 MSMS_pos_30_ACN_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0327 MSMS_neg_30_ACN_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0328 MSMS_pos_40_ACN_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0329 MSMS_neg_40_ACN_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0330 MSMS_pos_50_ACN_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0331 MSMS_neg_50_ACN_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0332 CCS_pos_40_ACN_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0333 CCS_neg_40_ACN_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0334 MSMS_pos_30_MeOH_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0335 MSMS_neg_30_MeOH_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0336 MSMS_pos_40_MeOH_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0337 MSMS_neg_40_MeOH_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0338 MSMS_pos_50_MeOH_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0339 MSMS_neg_50_MeOH_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0340 CCS_pos_40_MeOH_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0341 CCS_neg_40_MeOH_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting EXCLUDE_FROM_EVALUATION, ESSENTIAL_METADATA_FEATURES_UNAVAILABLE 0342 MSMS_pos_30_ACN_HSS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting 0343 MSMS_neg_30_ACN_HSS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting 0344 MSMS_pos_40_ACN_HSS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting @@ -353,12 +353,12 @@ id name url pmid source method.type comment missing information authors mail mod 0354 MSMS_pos_50_MeOH_HSS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting 0355 MSMS_neg_50_MeOH_HSS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting 0356 CCS_pos_40_MeOH_HSS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0357 CCS_neg_40_MeOH_HSS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0358 EM_1 Dataset - Monge RP E. Monge -0359 EM_2 Dataset - Monge RP E. Monge -0360 EM_3 Dataset - Monge RP E. Monge -0361 EM_4 Dataset - Monge RP E. Monge -0362 EM_5 Dataset - Monge RP E. Monge +0357 CCS_neg_40_MeOH_HSS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting EXCLUDE_FROM_EVALUATION +0358 EM_1 Dataset - Monge RP E. Monge EXCLUDE_FROM_EVALUATION +0359 EM_2 Dataset - Monge RP E. Monge EXCLUDE_FROM_EVALUATION, ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0360 EM_3 Dataset - Monge RP E. Monge EXCLUDE_FROM_EVALUATION +0361 EM_4 Dataset - Monge RP E. Monge EXCLUDE_FROM_EVALUATION +0362 EM_5 Dataset - Monge RP E. Monge EXCLUDE_FROM_EVALUATION 0363 JB_MM03 Dataset - Buescher HILIC J. Büscher 0364 JB_MM05 Dataset - Buescher HILIC J. Büscher 0365 JB_MM07 Dataset - Buescher HILIC J. Büscher @@ -378,11 +378,11 @@ id name url pmid source method.type comment missing information authors mail mod 0379 JB_8 Dataset - Buescher HILIC J. Büscher 0380 JB_9 Dataset - Buescher HILIC J. Büscher 0381 JB_10 Dataset - Buescher HILIC J. Büscher -0382 AA_LC1 https://doi.org/10.1021/acs.analchem.2c02893 36347512 Publication - Aalizadeh RP R. Aalizadeh, V. Nikolopoulou, N. S. Thomaidis -0383 AA_LC2 https://doi.org/10.1021/acs.analchem.2c02893 36347512 Publication - Aalizadeh RP R. Aalizadeh, V. Nikolopoulou, N. S. Thomaidis -0384 AA_LC3 https://doi.org/10.1021/acs.analchem.2c02893 36347512 Publication - Aalizadeh RP R. Aalizadeh, V. Nikolopoulou, N. S. Thomaidis -0385 AA_LC4 https://doi.org/10.1021/acs.analchem.2c02893 36347512 Publication - Aalizadeh RP R. Aalizadeh, V. Nikolopoulou, N. S. Thomaidis -0386 AA_LC5 https://doi.org/10.1021/acs.analchem.2c02893 36347512 Publication - Aalizadeh RP R. Aalizadeh, V. Nikolopoulou, N. S. Thomaidis +0382 AA_LC1 https://doi.org/10.1021/acs.analchem.2c02893 36347512 Publication - Aalizadeh RP R. Aalizadeh, V. Nikolopoulou, N. S. Thomaidis ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0383 AA_LC2 https://doi.org/10.1021/acs.analchem.2c02893 36347512 Publication - Aalizadeh RP R. Aalizadeh, V. Nikolopoulou, N. S. Thomaidis ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0384 AA_LC3 https://doi.org/10.1021/acs.analchem.2c02893 36347512 Publication - Aalizadeh RP R. Aalizadeh, V. Nikolopoulou, N. S. Thomaidis ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0385 AA_LC4 https://doi.org/10.1021/acs.analchem.2c02893 36347512 Publication - Aalizadeh RP R. Aalizadeh, V. Nikolopoulou, N. S. Thomaidis ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0386 AA_LC5 https://doi.org/10.1021/acs.analchem.2c02893 36347512 Publication - Aalizadeh RP R. Aalizadeh, V. Nikolopoulou, N. S. Thomaidis ESSENTIAL_METADATA_FEATURES_UNAVAILABLE 0387 AA_LC6 https://doi.org/10.1021/acs.analchem.2c02893 36347512 Publication - Aalizadeh RP R. Aalizadeh, V. Nikolopoulou, N. S. Thomaidis 0388 AA_LC7 https://doi.org/10.1021/acs.analchem.2c02893 36347512 Publication - Aalizadeh RP R. Aalizadeh, V. Nikolopoulou, N. S. Thomaidis 0389 AA_LC8 https://doi.org/10.1021/acs.analchem.2c02893 36347512 Publication - Aalizadeh RP R. Aalizadeh, V. Nikolopoulou, N. S. Thomaidis From 36fac072c14553e9154ed9198d0ad6f8bebcb6ce Mon Sep 17 00:00:00 2001 From: albertogilf Date: Fri, 8 May 2026 10:33:03 +0200 Subject: [PATCH 3/4] Update gradient data in 0428_gradient.tsv MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit The gradient data has been obtained from section 4.1.3 here https://www.mdpi.com/2218-1989/9/5/85. The flow rate was obtained directly from the submitters (Víctor González Ruiz) --- processed_data/0428/0428_gradient.tsv | 8 +++++--- 1 file changed, 5 insertions(+), 3 deletions(-) diff --git a/processed_data/0428/0428_gradient.tsv b/processed_data/0428/0428_gradient.tsv index 07f43b65d..ae72dcde2 100644 --- a/processed_data/0428/0428_gradient.tsv +++ b/processed_data/0428/0428_gradient.tsv @@ -1,4 +1,6 @@ t [min] flow rate [ml/min] A [%] B [%] -0 98 2 -14 0 100 -17 0 100 +0 0.3 98 2 +14 0.3 0 100 +17 0.3 0 100 +17 0.3 98 2 +25 0.3 98 2 From 06e3c2029c1c48e73c17e168b700775b33102cff Mon Sep 17 00:00:00 2001 From: Github Actions Date: Fri, 8 May 2026 08:41:23 +0000 Subject: [PATCH 4/4] Preprocessing 0428 --- processed_data/0428/0428_gradient.tsv | 8 +++----- processed_data/0428/0428_report_canonical.pdf | Bin 8708 -> 8708 bytes processed_data/0428/0428_report_isomeric.pdf | Bin 8820 -> 8820 bytes .../0428/0428_validation_qspr_outliers.tsv | 7 +++---- 4 files changed, 6 insertions(+), 9 deletions(-) diff --git a/processed_data/0428/0428_gradient.tsv b/processed_data/0428/0428_gradient.tsv index ae72dcde2..07f43b65d 100644 --- a/processed_data/0428/0428_gradient.tsv +++ b/processed_data/0428/0428_gradient.tsv @@ -1,6 +1,4 @@ t [min] flow rate [ml/min] A [%] B [%] -0 0.3 98 2 -14 0.3 0 100 -17 0.3 0 100 -17 0.3 98 2 -25 0.3 98 2 +0 98 2 +14 0 100 +17 0 100 diff --git a/processed_data/0428/0428_report_canonical.pdf b/processed_data/0428/0428_report_canonical.pdf index 821c773faed2cc0e68259adc11c43f8fe839fa5c..6de9518f8f9e77d6137c5a1943eb0181e2bd1e47 100644 GIT binary patch delta 29 ecmZp1X>plg!ERw-VParnIniDe#@raaQV{@n$p{1h delta 29 ecmZp1X>plg!ER<~W^7?-G0|QW#@raaQV{@nzX${X diff --git a/processed_data/0428/0428_report_isomeric.pdf b/processed_data/0428/0428_report_isomeric.pdf index de2fcb34320795caf9950ffb125185f49e2834e8..434a1ab87e27bf004b2579c7ee355ddf0cae7528 100644 GIT binary patch delta 29 ecmez3^2KF>1-pfTg^7Ww!9;se7;|H^q!Iv+ga}0d delta 29 ecmez3^2KF>1-qG{nX!eT