Create a sequence of values with increasing differences between values #121
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- Add function `breaks_ppm` to calculate a sequence of values with increasing difference between value pairs.
sgibb
requested changes
Jan 23, 2024
R/binning.R
Outdated
| #' ## difference between the values increases (by ppm) | ||
| #' diff(res) | ||
| breaks_ppm <- function(from = 1, to = 1, by = 1, ppm = 0) { | ||
| ## Maybe implement in C for higher performance. |
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I would remove this comment. We can do it later if this function is really a bottle neck. But I assume it wouldn't be called very often.
Co-authored-by: Sebastian Gibb <[email protected]>
sgibb
approved these changes
Jan 24, 2024
|
@jorainer I already merged this PR but a version bump and NEWS.md entry are missing. Could you add these please? |
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Sure - hm, also strange that I did not include that... |
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This PR adds a simple function
breaks_ppmthat calculates a sequence of values with increasing difference between pairs of values. This is in contrast toseqthat creates a sequence of values with a constant difference between values.A use case of this function would be e.g. for binning of peaks in mass spectra with bin sizes that increase with the m/z. The current default (that simply uses
seqand thus a constant bin size) does not properly account for m/z dependent errors of (TOF) MS instruments.I'm not super-happy with the name of the function (
breaks_ppm), thus, happy for suggestions. Also, the function could also (easily) be implemented in C to improve performance.