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update example for purityX causing build fail
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Tomnl committed May 9, 2024
1 parent d32903e commit fd64629
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6 changes: 3 additions & 3 deletions DESCRIPTION
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Expand Up @@ -2,8 +2,8 @@ Package: msPurity
Type: Package
Title: Automated Evaluation of Precursor Ion Purity for Mass Spectrometry Based
Fragmentation in Metabolomics
Version: 1.27.1
Date: 2023-08-30
Version: 1.31.1
Date: 2024-05-09
Authors@R: c(
person(given = "Thomas N.", family = "Lawson",
email = "[email protected]", role = c("aut", "cre"),
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RPostgres,
RMySQL
VignetteBuilder: knitr
RoxygenNote: 7.2.3
RoxygenNote: 7.3.1
Roxygen: list(markdown = TRUE)
biocViews: MassSpectrometry, Metabolomics, Software
Collate:
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3 changes: 3 additions & 0 deletions NEWS
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@@ -1,3 +1,6 @@
CHANGES IN VERSION 1.30.1 / 1.31.1
+ Update example for purityX causing build error

CHANGES IN VERSION 1.27.1
+ createMSP fix - now uses the median precursor MZ and precursor RT in the MSP file

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14 changes: 6 additions & 8 deletions R/purityX-constructor.R
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Expand Up @@ -54,14 +54,12 @@
#'
#' @return a purityX object containing a dataframe of predicted purity scores
#' @examples
#' msPths <- list.files(system.file("extdata", "lcms", "mzML",
#' package="msPurityData"), full.names = TRUE,
#' pattern = "LCMS_")
#' xset <- xcms::xcmsSet(msPths)
#' xset <- xcms::group(xset)
#' xset <- xcms::retcor(xset)
#' xset <- xcms::group(xset)
#' ppLCMS <- purityX(xset, cores = 1, xgroups = c(1, 2))
#'
#' msPths <- list.files(system.file("extdata", "lcms", "mzML", package="msPurityData"), full.names = TRUE, pattern = "LCMS_")
#' xset <- readRDS(system.file("extdata", "tests", "xcms", "ms_only_xset_OLD.rds", package="msPurity"))
#' xset@filepaths[1] <- msPths[basename(msPths)=="LCMS_1.mzML"]
#' xset@filepaths[2] <- msPths[basename(msPths)=="LCMS_2.mzML"]
#' px <- purityX(xset, singleFile = 1)
#'
#' @export
purityX <- function(xset, purityType="purityFWHMmedian", offsets=c(0.5, 0.5),
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23 changes: 23 additions & 0 deletions man/msPurity.Rd

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14 changes: 6 additions & 8 deletions man/purityX.Rd

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