meanCharge: mean MS2 precursor charge in all spectra (MS:4000173) or mean...

In tnaake/msQC: MsQuality - Quality metric calculation from Spectra and MsExperiment objects

mean MS2 precursor charge in all spectra (MS:4000173) or mean MS2 precursor charge in identified spectra (MS:4000174)

Description

MS:4000173
"Mean MS2 precursor charge in all spectra" [PSI:MS]

MS:4000174
"Mean MS2 precursor charge in identified spectra. The used type of identification should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability." [PSI:MS]

The metric is calculated as follows:
(1) the Spectra object is filtered according to the MS level,
(2) the precursor charge is obtained,
(3) the mean of the precursor charge values is calculated and returned.

Usage

meanCharge(
  spectra,
  msLevel = 1L,
  identificationLevel = c("all", "identified", "unidentified"),
  ...
)

Arguments

spectra	Spectra object
msLevel	integer
identificationLevel	character(1), one of "all", "identified", or "unidentified"
...	not used here

Details

MS:4000173
is_a: MS:4000001 ! QC metric is_a: MS:4000003 ! single value is_a: MS:4000009 ! ID free metric relationship: has_metric_category MS:4000012 ! single run based metric
relationship: has_metric_category MS:4000020 ! ion source metric
relationship: has_metric_category MS:4000022 ! MS2 metric
synonym: "MS2 known precursor charges fractions" RELATED []
synonym: "MS2-PrecZ-1" RELATED [PMID:24494671]
synonym: "MS2-PrecZ-2" RELATED [PMID:24494671]
synonym: "MS2-PrecZ-3" RELATED [PMID:24494671]
synonym: "MS2-PrecZ-4" RELATED [PMID:24494671]
synonym: "MS2-PrecZ-5" RELATED [PMID:24494671]
synonym: "MS2-PrecZ-more" RELATED [PMID:24494671]

MS:4000174
is_a: MS:4000001 ! QC metric
is_a: MS:4000003 ! single value
is_a: MS:4000008 ! ID based
relationship: has_metric_category MS:4000012 ! single run based metric
relationship: has_metric_category MS:4000020 ! ion source metric
relationship: has_metric_category MS:4000022 ! MS2 metric
synonym: "MS2 known precursor charges fractions" RELATED []
synonym: "MS2-PrecZ-1" RELATED [PMID:24494671]
synonym: "MS2-PrecZ-2" RELATED [PMID:24494671]
synonym: "MS2-PrecZ-3" RELATED [PMID:24494671]
synonym: "MS2-PrecZ-4" RELATED [PMID:24494671]
synonym: "MS2-PrecZ-5" RELATED [PMID:24494671]
synonym: "MS2-PrecZ-more" RELATED [PMID:24494671]

An attribute containing the PSI:MS term will only be returned if identificationLevel is either "all" or "identified".

Value

numeric(1)

Note

The Spectra object might contain features that were not identified. If the calculation needs to be done according to *MS:4000174*, the Spectra object should be prepared accordingly.

Author(s)

Thomas Naake

Examples

library(S4Vectors)
library(Spectra)

spd <- DataFrame(
    msLevel = c(2L, 2L, 2L),
    polarity = c(1L, 1L, 1L),
    id = c("HMDB0000001", "HMDB0000001", "HMDB0001847"),
    name = c("1-Methylhistidine", "1-Methylhistidine", "Caffeine"))
## Assign m/z and intensity values
spd$mz <- list(
    c(109.2, 124.2, 124.5, 170.16, 170.52),
    c(83.1, 96.12, 97.14, 109.14, 124.08, 125.1, 170.16),
    c(56.0494, 69.0447, 83.0603, 109.0395, 110.0712,
        111.0551, 123.0429, 138.0662, 195.0876))
spd$intensity <- list(
    c(3.407, 47.494, 3.094, 100.0, 13.240),
    c(6.685, 4.381, 3.022, 16.708, 100.0, 4.565, 40.643),
    c(0.459, 2.585, 2.446, 0.508, 8.968, 0.524, 0.974, 100.0, 40.994))
spd$precursorCharge <- c(1L, 1L, 1L)
sps <- Spectra(spd)
meanCharge(spectra = sps, msLevel = 2L)

tnaake/msQC documentation built on Jan. 30, 2025, 5:25 a.m.