rformassspectrometry / MsBackendTimsTof

Spectra backend supporting TimsTOF data files using the opentimsr package.
https://rformassspectrometry.github.io/MsBackendTimsTof/
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Add a function to extract the "header" information from all spectra #1

Closed jorainer closed 2 years ago

jorainer commented 2 years ago

The data in a file is organized by frame -> scan. After opening a .d file/directory general information about frames is provided in the @frames slot:

> head(tms@frames)
  Id      Time Polarity ScanMode MsMsType TimsId MaxIntensity SummedIntensities
1  1 0.1691925        +        0        0      0         1729            310665
2  2 0.2731517        +        0        0  16384         1522            309854
3  3 0.3780341        +        0        0  32768         1955            325021
4  4 0.4838910        +        0        0  49152         1840            338110
5  5 0.5885335        +        0        0  65536         1693            327301
6  6 0.6943719        +        0        0  81920         1890            326497
  NumScans NumPeaks MzCalibration       T1       T2 TimsCalibration
1      511     3302             1 25.72177 26.00259               1
2      511     3291             1 25.72177 26.00259               1
3      511     3400             1 25.72177 26.00259               1
4      511     3538             1 25.72177 26.00259               1
5      511     3457             1 25.72177 26.00259               1
6      511     3561             1 25.72177 26.00259               1
  PropertyGroup AccumulationTime RampTime
1             1            99.96    99.96
2             1            99.96    99.96
3             1            99.96    99.96
4             1            99.96    99.96
5             1            99.96    99.96
6             1            99.96    99.96

A simple .header function could thus:

Open question:

cpanse commented 2 years ago

worth reading before coding: