R/mz-delta-functions.R
In rformassspectrometry/Spectra: Spectra Infrastructure for Mass Spectrometry Data
Defines functions
plotMzDelta
computeMzDeltas
compute_mz_deltas
Documented in
computeMzDeltas
plotMzDelta
#' @title MZ delta Quality Control
#'
#' @aliases computeMzDeltas plotMzDelta
#'
#' @description
#'
#' The M/Z delta plot illustrates the suitability of MS2 spectra for
#' identification by plotting the M/Z differences of the most intense
#' peaks. The resulting histogram should optimally show modes at
#' amino acid residu masses. The plots have been described in Foster
#' et al. 2011.
#'
#' Only a certain percentage of most intense MS2 peaks are taken into
#' account to use the most significant signal. Default value is 20%
#' (see `percentage` argument). The difference between peaks is then
#' computed for all individual spectra and their distribution is
#' plotted as a histogram. Delta M/Z between 40 and 200 are plotted
#' by default, to encompass the residue masses of all amino acids and
#' several common contaminants, although this can be changes with the
#' `mzRange` argument.
#'
#' In addition to the processing described above, isobaric reporter
#' tag peaks and the precursor peak can also be removed from the MS2
#' spectrum, to avoid interence with the fragment peaks.
#'
#' Note that figures in Foster et al. 2011 have been produced and
#' optimised for centroided data. While running the function on
#' profile mode is likely fine, it is recommended to use centroided
#' data.
#'
#' A `ggplot2` based function called `ggMzDeltaPlot()` to visualise
#' the M/Z delta distributions is available at
#' <https://gist.github.com/lgatto/c72b1ff5a4116118dbb34d9d2bc3470a>.
#'
#' @references
#'
#' Foster JM, Degroeve S, Gatto L, Visser M, Wang R, Griss J, et al. A
#' posteriori quality control for the curation and reuse of public
#' proteomics data. Proteomics. 2011;11:
#' 2182-2194. http://dx.doi.org/10.1002/pmic.201000602
#'
#' @param object An instance of class `Spectra()`.
#'
#' @param percentage `numeric(1)` between 0 and 1 indicating the
#' percentage of the most intense peaks in each MS2 spectrum to
#' include in the calculation. Default is 0.2.
#'
#' @param mzRange `numeric(2)` with the upper and lower M/Z to be used to
#' the MZ deltas. Default is `c(40, 200)`.
#'
#' @param BPPARAM An optional `BiocParallelParam` instance determining
#' the parallel back-end to be used during evaluation. Default is
#' to use `BiocParallel::bpparam()`. See `?BiocParallel::bpparam`
#' for details.
#'
#' @param x A list of M/Z delta values, as returned by
#' `computeMzDeltas()`.
#'
#' @param aaLabels `logical(1)` defining whether the amino acids
#' should be labelled on the histogram. Default is `TRUE`.
#'
#' @return `computeMzDeltas()` returns a `list` of numeric
#' vectors. `plotMzDelta()` is used to visualise of M/Z delta
#' distributions.
#'
#' @author Laurent Gatto with contributions (to MSnbase) of
#' Guangchuang Yu.
#'
#' @name plotMzDelta
#'
#' @examples
#'
#' library(msdata)
#' f <- proteomics(pattern = "TMT.+20141210.mzML.gz", full.names = TRUE)
#' sp <- Spectra(f)
#'
#' d <- computeMzDeltas(sp[1:1000])
#' plotMzDelta(d)
NULL
#' @importFrom stats quantile
#'
#' @noRd
compute_mz_deltas <- function(pks,
percentage,
mzRange) {
## only keep top intensity peaks
sel <- pks[, "intensity"] >= quantile(pks[, "intensity"], 1 - percentage)
## keep mz values of these top peaks
mzs <- pks[sel, "mz"]
## prepare list for all delta mzs
delta <- vector("list", length = length(mzs))
i <- 1
## compute all delta mzs for 1st, 2nd, ... to last peak
while (length(mzs) > 1) {
m <- mzs[1]
mzs <- mzs[-1]
delta[[i]] <- abs(mzs - m)
i <- i + 1
}
delta <- unlist(delta)
## only keep deltas that are relevant for aa masses
delta[delta > mzRange[1] & delta < mzRange[2]]
}
#' @rdname plotMzDelta
#'
#' @importFrom BiocParallel bpparam bplapply
#'
#' @export
computeMzDeltas <- function(object,
percentage = 0.2,
mzRange = c(40, 200),
BPPARAM = BiocParallel::bpparam()) {
BiocParallel::bplapply(peaksData(filterMsLevel(object, 2)),
compute_mz_deltas,
percentage = percentage,
mzRange = mzRange,
BPPARAM = BPPARAM)
}
#' @rdname plotMzDelta
#'
#' @importFrom graphics hist segments
#'
#' @export
plotMzDelta <- function(x, aaLabels = TRUE) {
## from PSM::getAminoAcids()
amino_acids <-
structure(list(AA = c("peg", "A", "R", "N", "D", "C", "E", "Q",
"G", "H", "I", "L", "K", "M", "F", "P", "S",
"T", "W", "Y", "V"),
ResidueMass = c(44, 71.03711, 156.10111, 114.04293,
115.02694, 103.00919, 129.04259,
128.05858, 57.02146, 137.05891,
113.08406, 113.08406, 128.09496,
131.04049, 147.06841, 97.05276,
87.03203, 101.04768, 186.07931,
163.06333, 99.06841),
Abbrev3 = c(NA, "Ala", "Arg", "Asn", "Asp", "Cys",
"Glu", "Gln", "Gly", "His", "Ile",
"Leu", "Lys", "Met", "Phe", "Pro",
"Ser", "Thr", "Trp", "Tyr", "Val"),
ImmoniumIonMass = c(NA, 44.05003, 129.114,
87.05584, 88.03986, 76.0221,
102.0555, 101.0715, 30.03438,
110.0718, 86.09698, 86.09698,
101.1079, 104.0534, 120.0813,
70.06568, 60.04494, 74.06059,
159.0922, 136.0762, 72.08133),
Name = c("Polyethylene glycol", "Alanine",
"Arginine", "Asparagine", "Aspartic acid",
"Cysteine", "Glutamic acid", "Glutamine",
"Glycine", "Histidine", "Isoleucine",
"Leucine", "Lysine", "Methionine",
"Phenylalanine", "Proline", "Serine",
"Threonine", "Tryptophan", "Tyrosine",
"Valine"),
Hydrophobicity = c(NA, 0.62, -2.53, -0.78, -0.9,
0.29, -0.74, -0.85, 0.48, -0.4,
1.38, 1.06, -1.5, 0.64, 1.19,
0.12, -0.18, -0.05, 0.81, 0.26,
1.08),
Hydrophilicity = c(NA, -0.5, 3, 0.2, 3, -1, 3, 0.2,
0, -0.5, -1.8, -1.8, 3, -1.3,
-2.5, 0, 0.3, -0.4, -3.4, -2.3,
-1.5),
SideChainMass = c(NA, 15, 101, 58, 59, 47, 73, 72,
1, 82, 57, 57, 73, 75, 91, 42,
31, 45, 130, 107, 43),
pK1 = c(NA, 2.35, 2.18, 2.18, 1.88, 1.71, 2.19,
2.17, 2.34, 1.78, 2.32, 2.36, 2.2, 2.28,
2.58, 1.99, 2.21, 2.15, 2.38, 2.2, 2.29),
pK2 = c(NA, 9.87, 9.09, 9.09, 9.6, 10.78, 9.67,
9.13, 9.6, 8.97, 9.76, 9.6, 8.9, 9.21,
9.24, 10.6, 9.15, 9.12, 9.39, 9.11, 9.74),
pI = c(NA, 6.11, 10.76, 10.76, 2.98, 5.02, 3.08,
5.65, 6.06, 7.64, 6.04, 6.04, 9.47, 5.74,
5.91, 6.3, 5.68, 5.6, 5.88, 5.63, 6.02)),
class = "data.frame",
row.names = c(NA, -21L))
col <- "grey30"
hist(unlist(x), breaks = 200, col = col, border = col,
ylab = "Frequency", xlab = "M/Z delta",
main = "Histogram of Mass Delta Distributions")
if (aaLabels) {
usr <- par("usr")
aa_labels <- amino_acids$AA
aa_labels[aa_labels == "I"] <- "I/L"
aa_labels[aa_labels == "L"] <- ""
aa_labels[aa_labels == "Q"] <- "Q/K"
aa_labels[aa_labels == "K"] <- ""
amino_acids$label <- aa_labels
amino_acids$x_adj <- 1
amino_acids$y_adj <- 0.97
amino_acids$y_adj[amino_acids$label == "I/L"] <- 0.95
amino_acids$x_adj[amino_acids$label == "I/L"] <- 0.985
amino_acids$y_adj[amino_acids$label == "D"] <- 0.95
amino_acids$x_adj[amino_acids$label == "D"] <- 1.008
amino_acids$y_adj[amino_acids$label == "Q/K"] <- 0.95
amino_acids$x_adj[amino_acids$label == "Q/K"] <- 0.985
amino_acids$y_adj[amino_acids$label == "M"] <- 0.95
amino_acids$x_adj[amino_acids$label == "M"] <- 1.0075
segments(amino_acids$ResidueMass, 0,
amino_acids$ResidueMass, usr[4] * 0.95,
col = "red", lwd = 1, lty = "dashed")
text(amino_acids$ResidueMass * amino_acids$x_adj,
usr[4] * amino_acids$y_adj,
amino_acids$label)
}
}
rformassspectrometry/Spectra documentation built on Sept. 27, 2024, 5:43 a.m.
R Package Documentation
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Defines functions plotMzDelta computeMzDeltas compute_mz_deltas
Documented in computeMzDeltas plotMzDelta
#' @title MZ delta Quality Control
#'
#' @aliases computeMzDeltas plotMzDelta
#'
#' @description
#'
#' The M/Z delta plot illustrates the suitability of MS2 spectra for
#' identification by plotting the M/Z differences of the most intense
#' peaks. The resulting histogram should optimally show modes at
#' amino acid residu masses. The plots have been described in Foster
#' et al. 2011.
#'
#' Only a certain percentage of most intense MS2 peaks are taken into
#' account to use the most significant signal. Default value is 20%
#' (see `percentage` argument). The difference between peaks is then
#' computed for all individual spectra and their distribution is
#' plotted as a histogram. Delta M/Z between 40 and 200 are plotted
#' by default, to encompass the residue masses of all amino acids and
#' several common contaminants, although this can be changes with the
#' `mzRange` argument.
#'
#' In addition to the processing described above, isobaric reporter
#' tag peaks and the precursor peak can also be removed from the MS2
#' spectrum, to avoid interence with the fragment peaks.
#'
#' Note that figures in Foster et al. 2011 have been produced and
#' optimised for centroided data. While running the function on
#' profile mode is likely fine, it is recommended to use centroided
#' data.
#'
#' A `ggplot2` based function called `ggMzDeltaPlot()` to visualise
#' the M/Z delta distributions is available at
#' <https://gist.github.com/lgatto/c72b1ff5a4116118dbb34d9d2bc3470a>.
#'
#' @references
#'
#' Foster JM, Degroeve S, Gatto L, Visser M, Wang R, Griss J, et al. A
#' posteriori quality control for the curation and reuse of public
#' proteomics data. Proteomics. 2011;11:
#' 2182-2194. http://dx.doi.org/10.1002/pmic.201000602
#'
#' @param object An instance of class `Spectra()`.
#'
#' @param percentage `numeric(1)` between 0 and 1 indicating the
#' percentage of the most intense peaks in each MS2 spectrum to
#' include in the calculation. Default is 0.2.
#'
#' @param mzRange `numeric(2)` with the upper and lower M/Z to be used to
#' the MZ deltas. Default is `c(40, 200)`.
#'
#' @param BPPARAM An optional `BiocParallelParam` instance determining
#' the parallel back-end to be used during evaluation. Default is
#' to use `BiocParallel::bpparam()`. See `?BiocParallel::bpparam`
#' for details.
#'
#' @param x A list of M/Z delta values, as returned by
#' `computeMzDeltas()`.
#'
#' @param aaLabels `logical(1)` defining whether the amino acids
#' should be labelled on the histogram. Default is `TRUE`.
#'
#' @return `computeMzDeltas()` returns a `list` of numeric
#' vectors. `plotMzDelta()` is used to visualise of M/Z delta
#' distributions.
#'
#' @author Laurent Gatto with contributions (to MSnbase) of
#' Guangchuang Yu.
#'
#' @name plotMzDelta
#'
#' @examples
#'
#' library(msdata)
#' f <- proteomics(pattern = "TMT.+20141210.mzML.gz", full.names = TRUE)
#' sp <- Spectra(f)
#'
#' d <- computeMzDeltas(sp[1:1000])
#' plotMzDelta(d)
NULL
#' @importFrom stats quantile
#'
#' @noRd
compute_mz_deltas <- function(pks,
percentage,
mzRange) {
## only keep top intensity peaks
sel <- pks[, "intensity"] >= quantile(pks[, "intensity"], 1 - percentage)
## keep mz values of these top peaks
mzs <- pks[sel, "mz"]
## prepare list for all delta mzs
delta <- vector("list", length = length(mzs))
i <- 1
## compute all delta mzs for 1st, 2nd, ... to last peak
while (length(mzs) > 1) {
m <- mzs[1]
mzs <- mzs[-1]
delta[[i]] <- abs(mzs - m)
i <- i + 1
}
delta <- unlist(delta)
## only keep deltas that are relevant for aa masses
delta[delta > mzRange[1] & delta < mzRange[2]]
}
#' @rdname plotMzDelta
#'
#' @importFrom BiocParallel bpparam bplapply
#'
#' @export
computeMzDeltas <- function(object,
percentage = 0.2,
mzRange = c(40, 200),
BPPARAM = BiocParallel::bpparam()) {
BiocParallel::bplapply(peaksData(filterMsLevel(object, 2)),
compute_mz_deltas,
percentage = percentage,
mzRange = mzRange,
BPPARAM = BPPARAM)
}
#' @rdname plotMzDelta
#'
#' @importFrom graphics hist segments
#'
#' @export
plotMzDelta <- function(x, aaLabels = TRUE) {
## from PSM::getAminoAcids()
amino_acids <-
structure(list(AA = c("peg", "A", "R", "N", "D", "C", "E", "Q",
"G", "H", "I", "L", "K", "M", "F", "P", "S",
"T", "W", "Y", "V"),
ResidueMass = c(44, 71.03711, 156.10111, 114.04293,
115.02694, 103.00919, 129.04259,
128.05858, 57.02146, 137.05891,
113.08406, 113.08406, 128.09496,
131.04049, 147.06841, 97.05276,
87.03203, 101.04768, 186.07931,
163.06333, 99.06841),
Abbrev3 = c(NA, "Ala", "Arg", "Asn", "Asp", "Cys",
"Glu", "Gln", "Gly", "His", "Ile",
"Leu", "Lys", "Met", "Phe", "Pro",
"Ser", "Thr", "Trp", "Tyr", "Val"),
ImmoniumIonMass = c(NA, 44.05003, 129.114,
87.05584, 88.03986, 76.0221,
102.0555, 101.0715, 30.03438,
110.0718, 86.09698, 86.09698,
101.1079, 104.0534, 120.0813,
70.06568, 60.04494, 74.06059,
159.0922, 136.0762, 72.08133),
Name = c("Polyethylene glycol", "Alanine",
"Arginine", "Asparagine", "Aspartic acid",
"Cysteine", "Glutamic acid", "Glutamine",
"Glycine", "Histidine", "Isoleucine",
"Leucine", "Lysine", "Methionine",
"Phenylalanine", "Proline", "Serine",
"Threonine", "Tryptophan", "Tyrosine",
"Valine"),
Hydrophobicity = c(NA, 0.62, -2.53, -0.78, -0.9,
0.29, -0.74, -0.85, 0.48, -0.4,
1.38, 1.06, -1.5, 0.64, 1.19,
0.12, -0.18, -0.05, 0.81, 0.26,
1.08),
Hydrophilicity = c(NA, -0.5, 3, 0.2, 3, -1, 3, 0.2,
0, -0.5, -1.8, -1.8, 3, -1.3,
-2.5, 0, 0.3, -0.4, -3.4, -2.3,
-1.5),
SideChainMass = c(NA, 15, 101, 58, 59, 47, 73, 72,
1, 82, 57, 57, 73, 75, 91, 42,
31, 45, 130, 107, 43),
pK1 = c(NA, 2.35, 2.18, 2.18, 1.88, 1.71, 2.19,
2.17, 2.34, 1.78, 2.32, 2.36, 2.2, 2.28,
2.58, 1.99, 2.21, 2.15, 2.38, 2.2, 2.29),
pK2 = c(NA, 9.87, 9.09, 9.09, 9.6, 10.78, 9.67,
9.13, 9.6, 8.97, 9.76, 9.6, 8.9, 9.21,
9.24, 10.6, 9.15, 9.12, 9.39, 9.11, 9.74),
pI = c(NA, 6.11, 10.76, 10.76, 2.98, 5.02, 3.08,
5.65, 6.06, 7.64, 6.04, 6.04, 9.47, 5.74,
5.91, 6.3, 5.68, 5.6, 5.88, 5.63, 6.02)),
class = "data.frame",
row.names = c(NA, -21L))
col <- "grey30"
hist(unlist(x), breaks = 200, col = col, border = col,
ylab = "Frequency", xlab = "M/Z delta",
main = "Histogram of Mass Delta Distributions")
if (aaLabels) {
usr <- par("usr")
aa_labels <- amino_acids$AA
aa_labels[aa_labels == "I"] <- "I/L"
aa_labels[aa_labels == "L"] <- ""
aa_labels[aa_labels == "Q"] <- "Q/K"
aa_labels[aa_labels == "K"] <- ""
amino_acids$label <- aa_labels
amino_acids$x_adj <- 1
amino_acids$y_adj <- 0.97
amino_acids$y_adj[amino_acids$label == "I/L"] <- 0.95
amino_acids$x_adj[amino_acids$label == "I/L"] <- 0.985
amino_acids$y_adj[amino_acids$label == "D"] <- 0.95
amino_acids$x_adj[amino_acids$label == "D"] <- 1.008
amino_acids$y_adj[amino_acids$label == "Q/K"] <- 0.95
amino_acids$x_adj[amino_acids$label == "Q/K"] <- 0.985
amino_acids$y_adj[amino_acids$label == "M"] <- 0.95
amino_acids$x_adj[amino_acids$label == "M"] <- 1.0075
segments(amino_acids$ResidueMass, 0,
amino_acids$ResidueMass, usr[4] * 0.95,
col = "red", lwd = 1, lty = "dashed")
text(amino_acids$ResidueMass * amino_acids$x_adj,
usr[4] * amino_acids$y_adj,
amino_acids$label)
}
}
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