MassIVE MSV000089239

Partial Public

GNPS - 2022 CASMI Contest - Raw Data

Description

In untargeted assays, approximately 80% of all MS/MS spectra remain unidentified. Yet, the last CASMI contest was performed five years ago. As molecules of former CASMI contests are now well known, new datasets must be provided for testing compound ID strategies in 2022. A new CASMI comparative assessment of small molecule identifications is overdue. Hence, the UC Davis West Coast Metabolomics Center is spearheading such a workshop to take place for the Metabolomics Society 2022 Conference in Valencia, Spain. To make this new CASMI 2022 similar to an actual metabolomics study, we here provide raw LC-accurate mass MS/MS data in both +ESI and - ESI mode, with a list of 500 compounds and their retention times and accurate m/z values. Compounds are not included in public libraries but comprise both metabolites and exposome chemicals. If participants would be interested to participate but would struggle to extract mass spectra from these raw files, please contact us to receive the target MS/MS spectra as an .MSP files. If participants would like to receive .RAW instead of .mzml files for the full chromatograms, please contact us. [doi:10.25345/C5JM23K66] [dataset license: CC0 1.0 Universal (CC0 1.0)]

Keywords: CASMI Metabolomics

Contact

Principal Investigators:
(in alphabetical order)
Oliver Fiehn, UC Davis, US
Submitting User: mwang87
Number of Files:
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Spectra:
Subscribers:
 
Owner Reanalyses
Experimental Design
    Conditions:
    Biological Replicates:
    Technical Replicates:
 
Identification Results
    Proteins (Human, Remapped):
    Proteins (Reported):
    Peptides:
    Variant Peptides:
    PSMs:
 
Quantification Results
    Differential Proteins:
    Quantified Proteins:
 
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GNPS content goes here (MSV000089239 [task=30dd08a52ec445f0a3b1d76084272c29])
Click here to queue conversion of this dataset's submitted spectrum files to open formats (e.g. mzML). This process may take some time.

When complete, the converted files will be available in the "ccms_peak" subdirectory of the dataset's FTP space (accessible via the "FTP Download" link to the right).
Number of distinct conditions across all analyses (original submission and reanalyses) associated with this dataset.

Distinct condition labels are counted across all files submitted in the "Metadata" category having a "Condition" column in this dataset.

"N/A" means no results of this type were submitted.
Number of distinct biological replicates across all analyses (original submission and reanalyses) associated with this dataset.

Distinct replicate labels are counted across all files submitted in the "Metadata" category having a "BioReplicate" or "Replicate" column in this dataset.

"N/A" means no results of this type were submitted.
Number of distinct technical replicates across all analyses (original submission and reanalyses) associated with this dataset.

The technical replicate count is defined as the maximum number of times any one distinct combination of condition and biological replicate was analyzed across all files submitted in the "Metadata" category. In the case of fractionated experiments, only the first fraction is considered.

"N/A" means no results of this type were submitted.
Originally identified proteins that were automatically remapped by MassIVE to proteins in the SwissProt human reference database.

"N/A" means no results of this type were submitted.
Number of distinct protein accessions reported across all analyses (original submission and reanalyses) associated with this dataset.

"N/A" means no results of this type were submitted.
Number of distinct unmodified peptide sequences reported across all analyses (original submission and reanalyses) associated with this dataset.

"N/A" means no results of this type were submitted.
Number of distinct peptide sequences (including modified variants or peptidoforms) reported across all analyses (original submission and reanalyses) associated with this dataset.

"N/A" means no results of this type were submitted.
Total number of peptide-spectrum matches (i.e. spectrum identifications) reported across all analyses (original submission and reanalyses) associated with this dataset.

"N/A" means no results of this type were submitted.
Number of distinct proteins quantified across all analyses (original submission and reanalyses) associated with this dataset.

Distinct protein accessions are counted across all files submitted in the "Statistical Analysis of Quantified Analytes" category having a "Protein" column in this dataset.

"N/A" means no results of this type were submitted.
Number of distinct proteins found to be differentially abundant in at least one comparison across all analyses (original submission and reanalyses) associated with this dataset.

A protein is differentially abundant if its change in abundance across conditions is found to be statistically significant with an adjusted p-value <= 0.05 and lists no issues associated with statistical tests for differential abundance.

Distinct protein accessions are counted across all files submitted in the "Statistical Analysis of Quantified Analytes" category having a "Protein" column in this dataset.

"N/A" means no results of this type were submitted.
This dataset may not contain all raw spectra data as originally deposited in PRIDE. It has been imported to MassIVE for reanalysis purposes, so its spectra data here may consist solely of processed peak lists suitable for reanalysis with most software.