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a/README.md +++ b/README.md @@ -22,7 +22,7 @@ data/ ├── README.md # this dataset card ├── raw/ │ ├── lcms/ -│ │ ├── datafiles/ # LC-MS raw files, mzML (140 files) +│ │ ├── rawfiles/ # LC-MS raw files, mzML (140 files) │ │ └── metadata.tsv # sample metadata, read by MZmine │ └── rnaseq/piperNN/ # transXpress output, one folder per sample ID (13) │ ├── transcriptome.fasta # de novo assembly @@ -34,7 +34,8 @@ data/ │ ├── lcms_mzmine/ # MZmine output: feature table, MS/MS spectra (.mgf), annotations, networks (.graphml) │ └── rnaseq_clstr/piperNN/ # CD-HIT clustered proteomes ├── external/ -│ ├── gnps2/ # GNPS2 feature-based molecular networking results +│ ├── molecular_networks/ +│ │ └── gnps2/ # GNPS2 feature-based molecular networking results │ ├── sirius/ # SIRIUS results: CSI:FingerID structures, CANOPUS classes │ ├── orthogroups/sonicpd/ # SonicParanoid orthogroups │ ├── speclibs/ # MS/MS spectral libraries for annotation in MZmine diff --git 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