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

Degnan, David J; Bramer, Lisa M; Flores, Javier E; Paurus, Vanessa L; Eberlim de Corilo, Yuri; Clendinen, Chaevien S

doi:10.25584/PNNL.data/1902325

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

Dataset
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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

Authors:

;

; Flores, Javier E;

; Eberlim de Corilo, Yuri; Clendinen, Chaevien S

PNNL

Publication Date:: Mon Oct 31 00:00:00 EDT 2022

DOE Contract Number:: AC05-76RL01830

Research Org.:: Pacific Northwest National Laboratory 2

Sponsoring Org.:: LDRD

Subject:: 59 BASIC BIOLOGICAL SCIENCES; 97 MATHEMATICS AND COMPUTING; m/q

OSTI Identifier:: 1902325

DOI:: https://doi.org/10.25584/PNNL.data/1902325

Citation Formats


                    Degnan, David J, Bramer, Lisa M, Flores, Javier E, Paurus, Vanessa L, Eberlim de Corilo, Yuri, and Clendinen, Chaevien S. Multi-Species Complex and Standard Metabolomic Samples with Verified Truth Annotations Dataset.  United States: N. p., 2022. 
        Web.  doi:10.25584/PNNL.data/1902325.

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                    Degnan, David J, Bramer, Lisa M, Flores, Javier E, Paurus, Vanessa L, Eberlim de Corilo, Yuri, & Clendinen, Chaevien S. Multi-Species Complex and Standard Metabolomic Samples with Verified Truth Annotations Dataset.  United States.  doi:https://doi.org/10.25584/PNNL.data/1902325

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                    Degnan, David J, Bramer, Lisa M, Flores, Javier E, Paurus, Vanessa L, Eberlim de Corilo, Yuri, and Clendinen, Chaevien S. 2022.  
"Multi-Species Complex and Standard Metabolomic Samples with Verified Truth Annotations Dataset".  United States.  doi:https://doi.org/10.25584/PNNL.data/1902325.  https://www.osti.gov/servlets/purl/1902325. Pub date:Mon Oct 31 00:00:00 EDT 2022

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@article{osti_1902325,

  title        = {Multi-Species Complex and Standard Metabolomic Samples with Verified Truth Annotations Dataset},

  author       = {Degnan, David J and Bramer, Lisa M and Flores, Javier E and Paurus, Vanessa L and Eberlim de Corilo, Yuri and Clendinen, Chaevien S},

  abstractNote = {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},

  doi          = {10.25584/PNNL.data/1902325},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Oct 31 00:00:00 EDT 2022},

  month        = {Mon Oct 31 00:00:00 EDT 2022}

}

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DOI: https://doi.org/10.25584/PNNL.data/1902325

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