Export spectra to MSP format for comparison with the NIST library.
Usage
export2MSP(
Experiment,
export.id = NULL,
id.database = mslib,
store.path = getwd(),
alg.version = 1
)Arguments
- Experiment
A 'MetaboSet' S4 object containing the experiment.
- export.id
If NULL, all the spectra in the experiment will be exported. Otherwise, only the AlignID in export.id will be exported
- id.database
The mass-spectra library used in the experiment.
- store.path
The path where the converted files are to be exported.
- alg.version
Different algorithm implementations. Users have to chose what version works with their NIST MSearch or other software version. By default, alg.version is set to 1. If it not works, try setting alg.version to 2 ;).