patRoon issues

Filtering MS/MS Peaks with Characteristic Fragment Ions

10

Hello, I would like to ask if patRoon can filter MS/MS peaks containing one or more characteristic fragment ions (CFIs). For example, I am analyzing organophosphate esters, and the MS/MS...

Jasmin-Zeng

Formula generation with multiple adducts and with sirius decomp

1

The sirius formula documentation states that multiple adducts can be input using a comma separated list. When I use the generateFormulas function, I get an error when inputting a comma...

joules-pro

Request: 'in memory'-option

3

Hi Rick, I think it's great, that the package is so memory-efficient and lots of stuff is cached. However, I would appreciate, if there was an option to have spectra...

LeonSaal

Feature Suggestion: Import SIRIUS results (formula & compound)

1

Hey Rick, With all the recent changes to SIRIUS in v5 (and the deprecation of v4), I think it would be useful to allow patRoon to import SIRIUS output generated...

drewszabo

Report generation occasionally fails

10

Hi, The new report looks very nice and works correctly 99.99% of the time. However, recently, after using sirius to generate formulas and structure candidates, followed by MS2Quant estimation, I...

MK3491

Swath acquisition

14

Hi Rick, I am wonder if patroon as a tool for swath acquisition deconvolution? If not do yo plan to integrate one tool? If not again do you have any...

Boris-Droz

MetFrag Score Calculation - How are they calculated in patRoon?

6

Dear Rick and Team, I would like to ask for help regarding how the scores for each feature are calculated from the generateCompounds() function. My main objective is to classify...

Theodoralee27

Advice for validating non-target analysis with known compounds

1

Hi, this is more of a general question than an issue. I am using patRoon for non-target analysis but I spiked some known compounds into all of my samples to...

akogler