MassIVE MSV000098518

Partial Public

GNPS - LC MS dataset of Automated Annotation of Complex Natural Products Using A Modular Fragmentation based Structure Assembly Strategy

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Description

This dataset contains high resolution LC ESI MS2 data (.raw and .mzML format) and corresponding metadata for the analysis of standard compounds and plant extracts, with a focus on daphnane type diterpenoids and Thymelaeaceae related plant materials, together with limonoids and crude drugs. The data are organized into five separate archives: daphnane-type diterpenoids (DA01 to DA58) LC MS data of 58 structurally confirmed daphnane type diterpenoid standards. These reference compounds were used to build spectral libraries and assist in the annotation of structurally related natural products. limonoid type triterpenoids (LM01 to LM03) LC MS data of 3 limonoid-type triterpenoid standards used as other types of CNPs for extension of the MFSA workflow. Thymelaeaceae extracts (Thy01 to Thy56).zip LC-MS data of 56 extracts from various species and parts of plants in the Thymelaeaceae family, prepared using standardized extraction protocols. Crude drug extracts (CD01 to CD07) LC-MS data of 7 crude drug samples used for the extension application of the CNPs-MFSA workflow. Each archive contains: .raw files: LC-MS raw data for each sample. .mzML files: converted LC-MS raw data for each sample. Metadata files: detailing sample ID, species or compound name, origin, instrument model, acquisition mode, and collision energy. [doi:10.25345/C59G5GS42] [dataset license: Custom User License]

Keywords: Natural product ; Daphnane ; Thymelaeaceae family ; Daphne genus ; Wikstroemia genus ; Stellera genus ; Edgeworthia genus ; DatasetType:Metabolomics

Contact

Principal Investigators:
(in alphabetical order) 		Kouharu Otsuki, Toho University, Japan
Mi Zhang, Toho University, Japan
Takashi Kikuchi, Toho University, Japan
Wei Li, Toho University, Japan
Submitting User: KouharuOtsuki
Number of Files:
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Owner Reanalyses
Experimental Design
    Conditions:
    Biological Replicates:
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Identification Results
    Proteins (Human, Remapped):
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Quantification Results
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Species

Instrument

Modifications

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GNPS content goes here (MSV000098518 [task=dea7a447f23d4b4b8d1a6ff040cbbf5d])
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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.