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kevinkovalchik / RawTools

RawTools is an open-source and freely available package designed to perform scan data parsing and quantification, and quality control analysis of Thermo Orbitrap raw mass spectrometer files from data-dependent acquisition experiments.
Apache License 2.0
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Bug in RTINSECONDS #19

Closed CarlosHorro closed 5 years ago

CarlosHorro commented 5 years ago

Hi,

Testing RawTools 4.0.0 converting a raw file to a mgf (mono RawTools.exe parse -f qExactive01819.raw -m -R), I think I found a little error in the way RTINSECONDS is calculated.

Our raw file has a scan with RTINSECONDS = 1184.46996 , but when the mgf file is generated by RawTools this scan has a RTINSECONDS = 19.741166. As 1184,46996 / 60 = 19.741166 , it seems that RawTools is converting the retention time to minutes before writing this number to RTINSECONDS. Due to the name of this attribute, it seems that the retention time should be kept in seconds instead of being converted to minutes.

Greetings, Carlos

kevinkovalchik commented 5 years ago

Whoops. You're right, we are definitely reporting minutes in the MGF file. Thanks for catching that! I'll push an update in the next couple days fixing this.

Kevin

kevinkovalchik commented 5 years ago

Okay, this should be fixed now! The version containing the fix is 1.4.1.

Kevin