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f-kretschmer merged 1 commit into from
Sep 18, 2025
Merged

flags for training and evaluating retention time models #209

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4 changes: 2 additions & 2 deletions processed_data/0006/0006_info.tsv
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id name method.type source url pmid authors missing information comment
0006 MTBLS39 RP PredRet https://doi.org/10.1186/gb-2013-14-6-r54 Dal Santo et al. temperature guard column
id name method.type source url pmid authors missing information comment model.flags
0006 MTBLS39 RP PredRet https://doi.org/10.1186/gb-2013-14-6-r54 Dal Santo et al. temperature guard column EXCLUDE_FROM_EVALUATION, ESSENTIAL_METADATA_FEATURES_UNAVAILABLE
4 changes: 2 additions & 2 deletions processed_data/0008/0008_info.tsv
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id name method.type source url pmid authors missing information comment
0008 MTBLS4 RP PredRet https://doi.org/10.1002/rcm.4015 19347970 A. Koulman, G. Woffendin, V. K. Narayana, H. Welchman, C. Crone, D. A. Volmer
id name method.type source url pmid authors missing information comment model.flags
0008 MTBLS4 RP PredRet https://doi.org/10.1002/rcm.4015 19347970 A. Koulman, G. Woffendin, V. K. Narayana, H. Welchman, C. Crone, D. A. Volmer EXCLUDE_FROM_EVALUATION
4 changes: 2 additions & 2 deletions processed_data/0010/0010_info.tsv
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id name method.type source url pmid authors missing information comment
0010 FEM_lipids RP PredRet https://doi.org/10.1016/j.talanta.2015.03.003 A. Della Corts, G. Chitarrini, I. Di Gangim D. Masuero, E. Soini, F. Mattivi, U. Vrhovsek
id name method.type source url pmid authors missing information comment model.flags
0010 FEM_lipids RP PredRet https://doi.org/10.1016/j.talanta.2015.03.003 A. Della Corts, G. Chitarrini, I. Di Gangim D. Masuero, E. Soini, F. Mattivi, U. Vrhovsek ESSENTIAL_METADATA_FEATURES_UNAVAILABLE
4 changes: 2 additions & 2 deletions processed_data/0013/0013_info.tsv
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id name method.type source url pmid authors missing information comment
0013 MTBLS17 RP PredRet https://doi.org/10.1016/j.aca.2012.07.013 Ressom et al. temperature column name not specific
id name method.type source url pmid authors missing information comment model.flags
0013 MTBLS17 RP PredRet https://doi.org/10.1016/j.aca.2012.07.013 Ressom et al. temperature column name not specific ESSENTIAL_METADATA_FEATURES_UNAVAILABLE
4 changes: 2 additions & 2 deletions processed_data/0014/0014_info.tsv
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id name method.type source url pmid authors missing information comment
0014 MTBLS19 RP PredRet https://doi.org/10.1021/pr300673x Xiao et al. temperature column name not specific
id name method.type source url pmid authors missing information comment model.flags
0014 MTBLS19 RP PredRet https://doi.org/10.1021/pr300673x Xiao et al. temperature column name not specific ESSENTIAL_METADATA_FEATURES_UNAVAILABLE
4 changes: 2 additions & 2 deletions processed_data/0015/0015_info.tsv
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id name method.type source url pmid authors missing information comment
0015 MTBLS36 RP PredRet https://doi.org/10.1038/sdata.2014.29 Beisken et al. different flow rates during gradient (0,25 and 0,4 ml/min)
id name method.type source url pmid authors missing information comment model.flags
0015 MTBLS36 RP PredRet https://doi.org/10.1038/sdata.2014.29 Beisken et al. different flow rates during gradient (0,25 and 0,4 ml/min) ESSENTIAL_METADATA_FEATURES_UNAVAILABLE
4 changes: 2 additions & 2 deletions processed_data/0022/0022_info.tsv
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id name method.type source url pmid authors missing information comment
0022 1290SQ RP PredRet temperature, gradient and flow rate
id name method.type source url pmid authors missing information comment model.flags
0022 1290SQ RP PredRet temperature, gradient and flow rate EXCLUDE_FROM_EVALUATION, ESSENTIAL_METADATA_FEATURES_UNAVAILABLE
4 changes: 2 additions & 2 deletions processed_data/0023/0023_info.tsv
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id name method.type source url pmid authors missing information comment
0023 PFR-TK72 RP PredRet
id name method.type source url pmid authors missing information comment model.flags
0023 PFR-TK72 RP PredRet EXCLUDE_FROM_EVALUATION, ESSENTIAL_METADATA_FEATURES_UNAVAILABLE
4 changes: 2 additions & 2 deletions processed_data/0024/0024_info.tsv
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id name method.type source url pmid authors missing information comment
0024 Waters ACQUITY UPLC with synapt G1 RP PredRet column length, ID and particle size; temperature, gradient and flow rate
id name method.type source url pmid authors missing information comment model.flags
0024 Waters ACQUITY UPLC with synapt G1 RP PredRet column length, ID and particle size; temperature, gradient and flow rate EXCLUDE_FROM_EVALUATION
4 changes: 2 additions & 2 deletions processed_data/0030/0030_info.tsv
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id name method.type source url pmid authors missing information comment
0030 CS11 RP PredRet https://doi.org/10.1016/j.foodchem.2021.129757 Low et al.
id name method.type source url pmid authors missing information comment model.flags
0030 CS11 RP PredRet https://doi.org/10.1016/j.foodchem.2021.129757 Low et al. ESSENTIAL_METADATA_FEATURES_UNAVAILABLE
4 changes: 2 additions & 2 deletions processed_data/0031/0031_info.tsv
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id name method.type source url pmid authors missing information comment
0031 CS12 RP PredRet https://doi.org/10.1016/j.foodchem.2021.129757 Low et al.
id name method.type source url pmid authors missing information comment model.flags
0031 CS12 RP PredRet https://doi.org/10.1016/j.foodchem.2021.129757 Low et al. ESSENTIAL_METADATA_FEATURES_UNAVAILABLE
4 changes: 2 additions & 2 deletions processed_data/0033/0033_info.tsv
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id name method.type source url pmid authors missing information comment
0033 CS15 RP PredRet https://doi.org/10.1016/j.foodchem.2021.129757 Low et al.
id name method.type source url pmid authors missing information comment model.flags
0033 CS15 RP PredRet https://doi.org/10.1016/j.foodchem.2021.129757 Low et al. ESSENTIAL_METADATA_FEATURES_UNAVAILABLE
4 changes: 2 additions & 2 deletions processed_data/0034/0034_info.tsv
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id name method.type source url pmid authors missing information comment
0034 CS16 RP PredRet https://doi.org/10.1016/j.foodchem.2021.129757 Low et al.
id name method.type source url pmid authors missing information comment model.flags
0034 CS16 RP PredRet https://doi.org/10.1016/j.foodchem.2021.129757 Low et al. ESSENTIAL_METADATA_FEATURES_UNAVAILABLE
4 changes: 2 additions & 2 deletions processed_data/0039/0039_info.tsv
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id name method.type source url pmid authors missing information comment
0039 CS21 RP PredRet https://doi.org/10.1016/j.foodchem.2021.129757 Low et al.
id name method.type source url pmid authors missing information comment model.flags
0039 CS21 RP PredRet https://doi.org/10.1016/j.foodchem.2021.129757 Low et al. ESSENTIAL_METADATA_FEATURES_UNAVAILABLE
4 changes: 2 additions & 2 deletions processed_data/0042/0042_info.tsv
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id name method.type source url pmid authors missing information comment
0042 CS24 RP PredRet https://doi.org/10.1016/j.foodchem.2021.129757 Low et al.
id name method.type source url pmid authors missing information comment model.flags
0042 CS24 RP PredRet https://doi.org/10.1016/j.foodchem.2021.129757 Low et al. ESSENTIAL_METADATA_FEATURES_UNAVAILABLE
4 changes: 2 additions & 2 deletions processed_data/0046/0046_info.tsv
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id name method.type source url pmid authors missing information comment
0046 Waters_Chiu_T3_pos RP PredRet column length, ID and particle size; temperature
id name method.type source url pmid authors missing information comment model.flags
0046 Waters_Chiu_T3_pos RP PredRet column length, ID and particle size; temperature EXCLUDE_FROM_EVALUATION, ESSENTIAL_METADATA_FEATURES_UNAVAILABLE
4 changes: 2 additions & 2 deletions processed_data/0047/0047_info.tsv
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id name method.type source url pmid authors missing information comment
0047 Acquity HSST3-RP-60mn RP PredRet column length, ID and particle size; temperature
id name method.type source url pmid authors missing information comment model.flags
0047 Acquity HSST3-RP-60mn RP PredRet column length, ID and particle size; temperature ESSENTIAL_METADATA_FEATURES_UNAVAILABLE
4 changes: 2 additions & 2 deletions processed_data/0056/0056_info.tsv
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id name method.type source url pmid authors missing information comment
0056 CS4 RP PredRet https://doi.org/10.1016/j.foodchem.2021.129757 Low et al.
id name method.type source url pmid authors missing information comment model.flags
0056 CS4 RP PredRet https://doi.org/10.1016/j.foodchem.2021.129757 Low et al. EXCLUDE_FROM_EVALUATION, ESSENTIAL_METADATA_FEATURES_UNAVAILABLE
4 changes: 2 additions & 2 deletions processed_data/0057/0057_info.tsv
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id name method.type source url pmid authors missing information comment
0057 CS5 RP PredRet https://doi.org/10.1016/j.foodchem.2021.129757 Low et al.
id name method.type source url pmid authors missing information comment model.flags
0057 CS5 RP PredRet https://doi.org/10.1016/j.foodchem.2021.129757 Low et al. EXCLUDE_FROM_EVALUATION, ESSENTIAL_METADATA_FEATURES_UNAVAILABLE
4 changes: 2 additions & 2 deletions processed_data/0058/0058_info.tsv
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id name method.type source url pmid authors missing information comment
0058 CS18 RP PredRet https://doi.org/10.1016/j.foodchem.2021.129757 Low et al. column name not specific
id name method.type source url pmid authors missing information comment model.flags
0058 CS18 RP PredRet https://doi.org/10.1016/j.foodchem.2021.129757 Low et al. column name not specific ESSENTIAL_METADATA_FEATURES_UNAVAILABLE
4 changes: 2 additions & 2 deletions processed_data/0059/0059_info.tsv
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id name method.type source url pmid authors missing information comment
0059 CS19 RP PredRet https://doi.org/10.1016/j.foodchem.2021.129757 Low et al. column name not specific
id name method.type source url pmid authors missing information comment model.flags
0059 CS19 RP PredRet https://doi.org/10.1016/j.foodchem.2021.129757 Low et al. column name not specific EXCLUDE_FROM_EVALUATION, ESSENTIAL_METADATA_FEATURES_UNAVAILABLE
4 changes: 2 additions & 2 deletions processed_data/0061/0061_info.tsv
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id name method.type source url pmid authors missing information comment
0061 cuw RP PredRet temperature, gradient and flow rate unknown amount of solvent
id name method.type source url pmid authors missing information comment model.flags
0061 cuw RP PredRet temperature, gradient and flow rate unknown amount of solvent ESSENTIAL_METADATA_FEATURES_UNAVAILABLE
4 changes: 2 additions & 2 deletions processed_data/0068/0068_info.tsv
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id name method.type source url pmid authors missing information comment
0068 RP4 pos RP Publication - Folberth https://doi.org/10.1016/j.jchromb.2020.122105 32305706 J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman temperature
id name method.type source url pmid authors missing information comment model.flags
0068 RP4 pos RP Publication - Folberth https://doi.org/10.1016/j.jchromb.2020.122105 32305706 J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman temperature ESSENTIAL_METADATA_FEATURES_UNAVAILABLE
4 changes: 2 additions & 2 deletions processed_data/0102/0102_info.tsv
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id name method.type source url pmid authors missing information comment
0102 RP38 pos RP Publication - Folberth https://doi.org/10.1016/j.jchromb.2020.122105 32305706 J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman temperature
id name method.type source url pmid authors missing information comment model.flags
0102 RP38 pos RP Publication - Folberth https://doi.org/10.1016/j.jchromb.2020.122105 32305706 J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman temperature ESSENTIAL_METADATA_FEATURES_UNAVAILABLE
4 changes: 2 additions & 2 deletions processed_data/0123/0123_info.tsv
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id name method.type source url pmid authors missing information comment
0123 RP2 neg RP Publication - Folberth https://doi.org/10.1016/j.jchromb.2020.122105 32305706 J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman temperature
id name method.type source url pmid authors missing information comment model.flags
0123 RP2 neg RP Publication - Folberth https://doi.org/10.1016/j.jchromb.2020.122105 32305706 J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman temperature EXCLUDE_FROM_EVALUATION
4 changes: 2 additions & 2 deletions processed_data/0125/0125_info.tsv
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id name method.type source url pmid authors missing information comment
0125 RP4 neg RP Publication - Folberth https://doi.org/10.1016/j.jchromb.2020.122105 32305706 J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman temperature
id name method.type source url pmid authors missing information comment model.flags
0125 RP4 neg RP Publication - Folberth https://doi.org/10.1016/j.jchromb.2020.122105 32305706 J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman temperature ESSENTIAL_METADATA_FEATURES_UNAVAILABLE
4 changes: 2 additions & 2 deletions processed_data/0128/0128_info.tsv
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id name method.type source url pmid authors missing information comment
0128 RP7 neg RP Publication - Folberth https://doi.org/10.1016/j.jchromb.2020.122105 32305706 J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman temperature
id name method.type source url pmid authors missing information comment model.flags
0128 RP7 neg RP Publication - Folberth https://doi.org/10.1016/j.jchromb.2020.122105 32305706 J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman temperature EXCLUDE_FROM_EVALUATION
4 changes: 2 additions & 2 deletions processed_data/0130/0130_info.tsv
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id name method.type source url pmid authors missing information comment
0130 RP9 neg RP Publication - Folberth https://doi.org/10.1016/j.jchromb.2020.122105 32305706 J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman temperature
id name method.type source url pmid authors missing information comment model.flags
0130 RP9 neg RP Publication - Folberth https://doi.org/10.1016/j.jchromb.2020.122105 32305706 J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman temperature EXCLUDE_FROM_EVALUATION
4 changes: 2 additions & 2 deletions processed_data/0131/0131_info.tsv
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id name method.type source url pmid authors missing information comment
0131 RP10 neg RP Publication - Folberth https://doi.org/10.1016/j.jchromb.2020.122105 32305706 J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman temperature
id name method.type source url pmid authors missing information comment model.flags
0131 RP10 neg RP Publication - Folberth https://doi.org/10.1016/j.jchromb.2020.122105 32305706 J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman temperature EXCLUDE_FROM_EVALUATION
4 changes: 2 additions & 2 deletions processed_data/0132/0132_info.tsv
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id name method.type source url pmid authors missing information comment
0132 RP11 neg RP Publication - Folberth https://doi.org/10.1016/j.jchromb.2020.122105 32305706 J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman temperature
id name method.type source url pmid authors missing information comment model.flags
0132 RP11 neg RP Publication - Folberth https://doi.org/10.1016/j.jchromb.2020.122105 32305706 J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman temperature EXCLUDE_FROM_EVALUATION
4 changes: 2 additions & 2 deletions processed_data/0133/0133_info.tsv
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id name method.type source url pmid authors missing information comment
0133 RP12 neg RP Publication - Folberth https://doi.org/10.1016/j.jchromb.2020.122105 32305706 J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman temperature
id name method.type source url pmid authors missing information comment model.flags
0133 RP12 neg RP Publication - Folberth https://doi.org/10.1016/j.jchromb.2020.122105 32305706 J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman temperature EXCLUDE_FROM_EVALUATION
4 changes: 2 additions & 2 deletions processed_data/0136/0136_info.tsv
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id name method.type source url pmid authors missing information comment
0136 RP15 neg RP Publication - Folberth https://doi.org/10.1016/j.jchromb.2020.122105 32305706 J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman temperature
id name method.type source url pmid authors missing information comment model.flags
0136 RP15 neg RP Publication - Folberth https://doi.org/10.1016/j.jchromb.2020.122105 32305706 J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman temperature EXCLUDE_FROM_EVALUATION
4 changes: 2 additions & 2 deletions processed_data/0137/0137_info.tsv
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id name method.type source url pmid authors missing information comment
0137 RP16 neg RP Publication - Folberth https://doi.org/10.1016/j.jchromb.2020.122105 32305706 J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman temperature
id name method.type source url pmid authors missing information comment model.flags
0137 RP16 neg RP Publication - Folberth https://doi.org/10.1016/j.jchromb.2020.122105 32305706 J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman temperature EXCLUDE_FROM_EVALUATION
4 changes: 2 additions & 2 deletions processed_data/0139/0139_info.tsv
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id name method.type source url pmid authors missing information comment
0139 RP18 neg RP Publication - Folberth https://doi.org/10.1016/j.jchromb.2020.122105 32305706 J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman temperature
id name method.type source url pmid authors missing information comment model.flags
0139 RP18 neg RP Publication - Folberth https://doi.org/10.1016/j.jchromb.2020.122105 32305706 J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman temperature EXCLUDE_FROM_EVALUATION
4 changes: 2 additions & 2 deletions processed_data/0143/0143_info.tsv
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id name method.type source url pmid authors missing information comment
0143 RP22 neg RP Publication - Folberth https://doi.org/10.1016/j.jchromb.2020.122105 32305706 J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman temperature
id name method.type source url pmid authors missing information comment model.flags
0143 RP22 neg RP Publication - Folberth https://doi.org/10.1016/j.jchromb.2020.122105 32305706 J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman temperature EXCLUDE_FROM_EVALUATION
4 changes: 2 additions & 2 deletions processed_data/0145/0145_info.tsv
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id name method.type source url pmid authors missing information comment
0145 RP24 neg RP Publication - Folberth https://doi.org/10.1016/j.jchromb.2020.122105 32305706 J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman temperature
id name method.type source url pmid authors missing information comment model.flags
0145 RP24 neg RP Publication - Folberth https://doi.org/10.1016/j.jchromb.2020.122105 32305706 J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman temperature EXCLUDE_FROM_EVALUATION
4 changes: 2 additions & 2 deletions processed_data/0148/0148_info.tsv
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id name method.type source url pmid authors missing information comment
0148 RP27 neg RP Publication - Folberth https://doi.org/10.1016/j.jchromb.2020.122105 32305706 J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman temperature
id name method.type source url pmid authors missing information comment model.flags
0148 RP27 neg RP Publication - Folberth https://doi.org/10.1016/j.jchromb.2020.122105 32305706 J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman temperature EXCLUDE_FROM_EVALUATION
4 changes: 2 additions & 2 deletions processed_data/0149/0149_info.tsv
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id name method.type source url pmid authors missing information comment
0149 RP28 neg RP Publication - Folberth https://doi.org/10.1016/j.jchromb.2020.122105 32305706 J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman temperature
id name method.type source url pmid authors missing information comment model.flags
0149 RP28 neg RP Publication - Folberth https://doi.org/10.1016/j.jchromb.2020.122105 32305706 J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman temperature EXCLUDE_FROM_EVALUATION
4 changes: 2 additions & 2 deletions processed_data/0151/0151_info.tsv
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id name method.type source url pmid authors missing information comment
0151 RP30 neg RP Publication - Folberth https://doi.org/10.1016/j.jchromb.2020.122105 32305706 J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman temperature
id name method.type source url pmid authors missing information comment model.flags
0151 RP30 neg RP Publication - Folberth https://doi.org/10.1016/j.jchromb.2020.122105 32305706 J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman temperature EXCLUDE_FROM_EVALUATION
4 changes: 2 additions & 2 deletions processed_data/0152/0152_info.tsv
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id name method.type source url pmid authors missing information comment
0152 RP31 neg RP Publication - Folberth https://doi.org/10.1016/j.jchromb.2020.122105 32305706 J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman temperature
id name method.type source url pmid authors missing information comment model.flags
0152 RP31 neg RP Publication - Folberth https://doi.org/10.1016/j.jchromb.2020.122105 32305706 J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman temperature EXCLUDE_FROM_EVALUATION
4 changes: 2 additions & 2 deletions processed_data/0154/0154_info.tsv
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id name method.type source url pmid authors missing information comment
0154 RP33 neg RP Publication - Folberth https://doi.org/10.1016/j.jchromb.2020.122105 32305706 J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman temperature
id name method.type source url pmid authors missing information comment model.flags
0154 RP33 neg RP Publication - Folberth https://doi.org/10.1016/j.jchromb.2020.122105 32305706 J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman temperature EXCLUDE_FROM_EVALUATION
4 changes: 2 additions & 2 deletions processed_data/0155/0155_info.tsv
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -1,2 +1,2 @@
id name method.type source url pmid authors missing information comment
0155 RP34 neg RP Publication - Folberth https://doi.org/10.1016/j.jchromb.2020.122105 32305706 J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman temperature
id name method.type source url pmid authors missing information comment model.flags
0155 RP34 neg RP Publication - Folberth https://doi.org/10.1016/j.jchromb.2020.122105 32305706 J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman temperature EXCLUDE_FROM_EVALUATION
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