diff --git a/NEWS.md b/NEWS.md index ef96b59..1e7f913 100644 --- a/NEWS.md +++ b/NEWS.md @@ -4,6 +4,7 @@ - all the group info will be imported as character while user could change the character into dataframe - export getmzrtcsv - add getmet to export metabolites for certain compounds based on mass defect +- add demo data for TBBPA metabolites from this [publication](https://doi.org/10.1021/acs.est.9b02122) # enviGCMS 0.5.5 diff --git a/R/mda.R b/R/mda.R index 4e95c47..dc44dce 100644 --- a/R/mda.R +++ b/R/mda.R @@ -1,3 +1,10 @@ +#' Demo data for TBBPA metabolism in Pumpkin +#' @docType data +#' @usage data(TBBPA) +#' @format A list object with data, mass to charge ratio, retention time and group information. Three pumpkin seeding root samples' peaks list is extracted by xcms online. +#' @references Hou, X., Yu, M., Liu, A., Wang, X., Li, Y., Liu, J., Schnoor, J.L., Jiang, G., 2019. Glycosylation of Tetrabromobisphenol A in Pumpkin. Environ. Sci. Technol. https://doi.org/10.1021/acs.est.9b02122 +"TBBPA" + #' Get mass defect with certain scaled factor #' @param mass vector of mass #' @param sf scaled factors diff --git a/data/TBBPA.rda b/data/TBBPA.rda new file mode 100644 index 0000000..52171f6 Binary files /dev/null and b/data/TBBPA.rda differ diff --git a/docs/news/index.html b/docs/news/index.html index 55a76d1..0d2597d 100644 --- a/docs/news/index.html +++ b/docs/news/index.html @@ -134,6 +134,8 @@

  • all the group info will be imported as character while user could change the character into dataframe
  • export getmzrtcsv
  • add getmet to export metabolites for certain compounds based on mass defect
    • +
  • add demo data for TBBPA metabolites from this publication +
    • diff --git a/docs/reference/TBBPA.html b/docs/reference/TBBPA.html new file mode 100644 index 0000000..c1c5cff --- /dev/null +++ b/docs/reference/TBBPA.html @@ -0,0 +1,177 @@ + + + + + + + + +Demo data for TBBPA metabolism in Pumpkin — TBBPA • enviGCMS + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +
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    Demo data for TBBPA metabolism in Pumpkin

    + Source: R/mda.R + +
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    Demo data for TBBPA metabolism in Pumpkin

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    data(TBBPA)
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    Format

    + +

    A list object with data, mass to charge ratio, retention time and group information. Three pumpkin seeding root samples' peaks list is extracted by xcms online.

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    References

    + +

    Hou, X., Yu, M., Liu, A., Wang, X., Li, Y., Liu, J., Schnoor, J.L., Jiang, G., 2019. Glycosylation of Tetrabromobisphenol A in Pumpkin. Environ. Sci. Technol. https://doi.org/10.1021/acs.est.9b02122

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    Developed by Miao YU.

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    Site built with pkgdown 1.3.0.

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    TBBPA

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    Demo data for TBBPA metabolism in Pumpkin

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    batch()

    diff --git a/docs/reference/plotridges-1.png b/docs/reference/plotridges-1.png index 85c4051..0871fe0 100644 Binary files a/docs/reference/plotridges-1.png and b/docs/reference/plotridges-1.png differ diff --git a/docs/reference/test.gif b/docs/reference/test.gif index 5b2f939..83fa98c 100644 Binary files a/docs/reference/test.gif and b/docs/reference/test.gif differ diff --git a/man/TBBPA.Rd b/man/TBBPA.Rd new file mode 100644 index 0000000..d02074d --- /dev/null +++ b/man/TBBPA.Rd @@ -0,0 +1,17 @@ +% Generated by roxygen2: do not edit by hand +% Please edit documentation in R/mda.R +\docType{data} +\name{TBBPA} +\alias{TBBPA} +\title{Demo data for TBBPA metabolism in Pumpkin} +\format{A list object with data, mass to charge ratio, retention time and group information. Three pumpkin seeding root samples' peaks list is extracted by xcms online.} +\usage{ +data(TBBPA) +} +\description{ +Demo data for TBBPA metabolism in Pumpkin +} +\references{ +Hou, X., Yu, M., Liu, A., Wang, X., Li, Y., Liu, J., Schnoor, J.L., Jiang, G., 2019. Glycosylation of Tetrabromobisphenol A in Pumpkin. Environ. Sci. Technol. https://doi.org/10.1021/acs.est.9b02122 +} +\keyword{datasets}