CycloBranch
Datasets

List of Datasets


Any work based on these datasets shall cite any of the following references:


Dataset 1: MS/MS of Nonribosomal Peptides

Peptide type Peptide Spectrum Structure
Linear Gramicidin C mzXML, mzML, mgf, txt, baf (raw data)
Substance P mzXML, mzML, mgf, txt
Cyclic Beauverolide I mzXML, mzML, mgf, txt, baf (raw data)
Roseotoxin A mzXML, mzML, mgf, txt, baf (raw data)
Cyclosporin A mzXML, mzML, mgf, txt, baf (raw data)
Surfactin C mzXML, mzML, mgf, txt, baf (raw data)
Valinomycin mzXML, mzML, mgf, txt, baf (raw data)
Branched Linearized pseudacyclin A mzXML, mzML, mgf, txt
N-acetyl-ESL(KNFI)DQYG-NH2 mzXML, mzML, mgf, txt, baf (raw data)
Branch-cyclic Pseudacyclin A mzXML, mzML, mgf, txt, baf (raw data)
Pyoverdin Pa A mzXML, mzML, mgf, txt, baf (raw data)

The dataset is also available in a public GNPS library.



Dataset 2: MALDI-MS of Siderophores

Mixture Spectrum
Ferrichromes mgf, txt, baf (raw data)
Ferrioxamines mgf, txt, baf (raw data)
Fusarinines and coprogens mgf, txt, baf (raw data)
Ornibactins mgf, txt, baf (raw data)
Pyoverdins mgf, txt, baf (raw data)
Rhodotulic acid mgf, txt, baf (raw data)



Dataset 3: MALDI-MSI and DESI-MSI of Siderophores

Type Mixture Spectra Optical image
MALDI-MSI (12T SolariX FTICR, Bruker) 01 - ferrichromes diluted 10x;
02 - ferrichromes diluted 100x;
03 - ferrichromes diluted 1000x;
04 - ferrioxamines diluted 10x;
05 - ferrioxamines diluted 100x;
06 - ferrioxamines diluted 1000x;
07 - coprogens/fusarinines diluted 10x;
08 - coprogens/fusarinines diluted 100x;
09 - coprogens/fusarinines diluted 1000x.
imzML + ibd (processed data format; centroid spectra; 64-bit floats; no compression)
DESI-MSI (Synapt G2Si, Waters) Left - ferrichromes;
Middle - ferrioxamines;
Right - coprogens/fusarinines.
imzML + ibd (processed data format; profile + centroid spectra; 32-bit floats; no compression)



Dataset 4: LC-MS of Siderophores

Mixture Spectra
Ferrichromes + ferrioxamines + coprogens and fusarinines run no. 1: mgf, mzML
run no. 2: mgf, mzML



Dataset 5: MS/MS of Siderophores

Siderophore Spectrum Structure
Desferri-ferrioxamine B mzXML, mzML, mgf, txt, baf (raw data)
Ferri-ferrioxamine B mzXML, mzML, mgf, txt, baf (raw data)
Desferri-ferrioxamine G1 mzXML, mzML, mgf, txt, baf (raw data)
Ferri-ferrioxamine G1 mzXML, mzML, mgf, txt, baf (raw data)
Desferri-ferrioxamine E mzXML, mzML, mgf, txt, baf (raw data)
Ferri-ferrioxamine E mzXML, mzML, mgf, txt, baf (raw data)
Desferri-ornibactin C4 mzXML, mzML, mgf, txt, baf (raw data)
Desferri-ornibactin C6 mzXML, mzML, mgf, txt, baf (raw data)
Desferri-ornibactin C8 mzXML, mzML, mgf, txt, baf (raw data)
Desferri-coprogen mzXML, mzML, mgf, txt, baf (raw data)
Ferri-coprogen mzXML, mzML, mgf, txt, baf (raw data)
Al-coprogen mzXML, mzML, mgf, txt, baf (raw data)
Desferri-neocoprogen I mzXML, mzML, mgf, txt, baf (raw data)
Ferri-neocoprogen I mzXML, mzML, mgf, txt, baf (raw data)
Al-neocoprogen I mzXML, mzML, mgf, txt, baf (raw data)
Desferri-rhodotulic acid mzXML, mzML, mgf, txt, baf (raw data)
Al-dimerumic acid mzXML, mzML, mgf, txt, baf (raw data)
Desferri-TAFC (N',N',N'-triacetylfusarinin C) mzXML, mzML, mgf, txt, baf (raw data)
Fe-TAFC mzXML, mzML, mgf, txt, baf (raw data)
Cr-TAFC mzXML, mzML, mgf, txt, baf (raw data)
Al-TAFC mzXML, mzML, mgf, txt, baf (raw data)
Desferri-fusarinin C mzXML, mzML, mgf, txt, baf (raw data)
Ferri-fusarinin C mzXML, mzML, mgf, txt, baf (raw data)
Ferri-fusarinin B mzXML, mzML, mgf, txt, baf (raw data)
Desferri-ferrichrome A mzXML, mzML, mgf, txt, baf (raw data)
Ferri-ferrichrome A mzXML, mzML, mgf, txt, baf (raw data)
Desferri-ferrirubin mzXML, mzML, mgf, txt, baf (raw data)
Ferri-ferrirubin mzXML, mzML, mgf, txt, baf (raw data)
Ferri-ferrichrysin mzXML, mzML, mgf, txt, baf (raw data)
Desferri-ferricrocin mzXML, mzML, mgf, txt, baf (raw data)
Desferri-pyoverdin E mzXML, mzML, mgf, txt, baf (raw data)

The dataset is also available in a public GNPS library.