Multi-Species Complex and Standard Metabolomic Samples with Verified Truth Annotations Dataset

Degnan, David J; Bramer, Lisa M (ORCID:0000000283841926); Flores, Javier E; Paurus, Vanessa L (ORCID:0000000289602926); Eberlim de Corilo, Yuri; Clendinen, Chaevien S

doi:10.25584/pnnl.data/1902325

DOE OSTI · 1902325

Multi-Species Complex and Standard Metabolomic Samples with Verified Truth Annotations Dataset

Degnan, David J·Bramer, Lisa M (ORCID:0000000283841926)·Flores, Javier E·Paurus, Vanessa L (ORCID:0000000289602926)·Eberlim de Corilo, Yuri·Clendinen, Chaevien S

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Abstract

This dataset contains 4523251 (~6.35 GB) metabolite-spectra matches following identification with CoreMS. Data were manually curated as true positives, true negatives, or unknowns. Calculations for spectral similarity scores were carried out with two methods for a total of ~12.7 GB (6.35 * 2) of data. They are all .tsv files, though can easily be changed to .txt. The file types are: * human cerebrospinal fluid (CSF), human blood plasma human urine: already published here https://www.nature.com/articles/s41597-021-00894-y, • purchased FAMES standards • fungi species (A. niger, A. nidulans, T. reesei) • soil crust

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Degnan, David J, Bramer, Lisa M (ORCID:0000000283841926), Flores, Javier E, Paurus, Vanessa L (ORCID:0000000289602926), Eberlim de Corilo, Yuri, Clendinen, Chaevien S. 2022-10-31. Multi-Species Complex and Standard Metabolomic Samples with Verified Truth Annotations Dataset. https://doi.org/10.25584/pnnl.data%2F1902325

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