diff --git a/raw_data/draft_52580/draft_52580_gradient.tsv b/raw_data/draft_52580/draft_52580_gradient.tsv new file mode 100644 index 000000000..88e608a98 --- /dev/null +++ b/raw_data/draft_52580/draft_52580_gradient.tsv @@ -0,0 +1,5 @@ +t [min] flow rate [ml/min] A [%] B [%] +0 0.28 99.5 0.5 +4 0.28 30 70 +4.5 0.28 2 98 +5.4 0.28 2 98 diff --git a/raw_data/draft_52580/draft_52580_info.tsv b/raw_data/draft_52580/draft_52580_info.tsv new file mode 100644 index 000000000..af4185e0f --- /dev/null +++ b/raw_data/draft_52580/draft_52580_info.tsv @@ -0,0 +1,2 @@ +id url source comment authors name missing information mail +draft_52580 10.1038/s41586-021-03707-9 Shuo Han, Will Van Treuren, Curt R. Fischer, Bryan D. Merrill, Brian C. DeFelice, Juan M. Sanchez, Steven K. Higginbottom, Leah Guthrie, Lalla A. Fall, Dylan Dodd, Michael A. Fischbach & Justin L. Sonnenburg dataset_80 Submitted by Fangyuan Sun diff --git a/raw_data/draft_52580/draft_52580_metadata.yaml b/raw_data/draft_52580/draft_52580_metadata.yaml new file mode 100644 index 000000000..e2ece9214 --- /dev/null +++ b/raw_data/draft_52580/draft_52580_metadata.yaml @@ -0,0 +1,30 @@ +column: + name: Waters ACQUITY UPLC BEH C18 + id: 2.1 + temperature: 40 + flowrate: 0.35 + usp.code: L1 + length: 100 + particle.size: '1.7' +eluent: + A: + h2o: + value: 100 + unit: '%' + meoh: + value: 0 + unit: '%' + formic: + value: 0.1 + unit: '%' + B: + h2o: + value: 0 + unit: '%' + meoh: + value: 100 + unit: '%' + formic: + value: 0.1 + unit: '%' +id: draft_52580 diff --git a/raw_data/draft_52580/draft_52580_rtdata.tsv b/raw_data/draft_52580/draft_52580_rtdata.tsv new file mode 100644 index 000000000..a50026e1a --- /dev/null +++ b/raw_data/draft_52580/draft_52580_rtdata.tsv @@ -0,0 +1,534 @@ +rt comment id pubchem.cid pubchem.smiles.isomeric +0.581 draft_52580_00001 1103 C(CCNCCCN)CNCCCN +0.586 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