add tbbpa demo data

yufree · Jul 26, 2019 · b991edb · b991edb
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diff --git 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
@@ -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
diff --git a/docs/news/index.html b/docs/news/index.html
diff --git a/docs/reference/TBBPA.html b/docs/reference/TBBPA.html
diff --git a/docs/reference/index.html b/docs/reference/index.html
diff --git a/docs/reference/plotridges-1.png b/docs/reference/plotridges-1.png
diff --git a/docs/reference/test.gif b/docs/reference/test.gif
diff --git a/man/TBBPA.Rd b/man/TBBPA.Rd