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ktoddbrown / FTICR_Processing

R script processing FT-ICR data to organic carbon types
MIT License
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Naming conventions #1

Open ktoddbrown opened 8 years ago

ktoddbrown commented 8 years ago

Is there a reason why we shouldn't document this as a MS post-processing package instead of an FT-ICR-MS post-processing package?

mhhur commented 8 years ago

Because FT-ICR-MS is one of MS. ALL MS system including FT-ICR MS gives us peaks (mz and intensity).

ktoddbrown commented 8 years ago

True, however given that this package is built around chemically identified peaks, which requires a fairly high resolution from what I understand, should we still use FT-ICR-MS or the more general MS nomenclature?

mhhur commented 8 years ago

Yes, this package will be a good tool only for MS data with molecular formula. As you know, FT-ICR MS is the best tool for assigning molecular formula from high resolution mass than other MS instruments. If name of this package includes "Molecular Formula" such as "statsMolFormula" , it would be good I think.

Also, please read these papers. you might have a idea on visualizing data for this package.

https://www.researchgate.net/profile/Manhoi_Hur/publication/40455209_Combination_of_statistical_methods_and_Fourier_transform_ion_cyclotron_resonance_mass_spectrometry_for_more_comprehensive_molecular-level_interpretations_of_petroleum_samples/links/0c96052cb065b7aef5000000.pdf

https://www.researchgate.net/profile/Manhoi_Hur/publication/231272517_Correlation_of_FT-ICR_Mass_Spectra_with_the_Chemical_and_Physical_Properties_of_Associated_Crude_Oils/links/004635239d6c44fd64000000.pdf

https://github.com/mhhur/PetroInformatics/releases