MsMsSpectralAnalysis

Create/Edit/Modify/Analyze MSP and MGF files.

Standard fields

MGF and MSP files are standardised according these fields:

• Name: compound name
• SMILES: molecular structure
• PRECURSORMZ: m/z precursor ion
• INSTRUMENT: instrumental brand (Waters Xevo, Thermo Orbitrap, etc..)
• INSTRUMENTTYPE: type of the instrument (ESI-LC-MS etc..)
• COLLISIONENERGY: energy of collision with fragmentation type (CID 20, HCD 30 etc..)
• RETENTIONTIME: retention time (min)
• IONMODE: positive or negative
• BIOLOGICALSOURCE: human blood, rat urine, cell H295R, plant Plectranthus barbatus, etc...
• LINKS: CAS number, HMDB ID, LipidMaps ID etc..

License

PyLSS is distributed under LGPLv3 license, this means that:

• you can use this library where you want doing what you want.
• you can modify this library and commit changes.
• you can not use this library inside a commercial software.

To know more in details how the licens work please read the file "LICENSE" or go to "http://www.gnu.org/licenses/lgpl-3.0.html"

PyLSS is currently property of Giuseppe Marco Randazzo which is also the current package maintainer.

Voluntary contributions are welcome.

Dependencies

The required dependencies to use PyLSS are:

• python version 3
• matplotlib
• PyQt5
• pathlib

Developper

MsMsSpectralAnalysis is written and mantained by Giuseppe Marco Randazzo gmrandazzo@gmail.com