updated contact details

Updated to uni.lu email address
MassBank · Apr 18, 2020 · b67d257ad2d73d751e2340056e701f81bde3a436 · b67d257 · schymane · Apr 18, 2020
1 parent c36aac4
commit b67d257ad2d73d751e2340056e701f81bde3a436
Unified Split

Showing with 16 additions and 11 deletions.

+1 −0 .Rhistory

+1 −1 DESCRIPTION

+14 −10 R/createMassBank.R
diff --git a/.Rhistory b/.Rhistory
@@ -360,3 +360,4 @@ check_doc(rmb)
 rmb <- as.package("C:/Daten/RMassBank/meowcat/RMassBank")
 check_doc(rmb)
 check_doc(rmb)
+library(RMassBank)
diff --git a/DESCRIPTION b/DESCRIPTION
@@ -7,7 +7,7 @@ Authors@R: c(
     role=c("cre")),
     person(given = "Michael A.", family = "Stravs", email =
     "michael.stravs@eawag.ch", role=c("aut")), person(given = "Emma L.",
-    family = "Schymanski", email = "emma.schymanski@eawag.ch", role=c("aut")),
+    family = "Schymanski", email = "emma.schymanski@uni.lu", role=c("aut")),
     person(given = "Steffen", family = "Neumann", role = "aut", email =
     "sneumann@ipb-halle.de"), person(given = "Erik", family = "Muller", role =
     "aut", email = "erik.mueller@student.uni-halle.de"), person(given =

diff --git a/R/createMassBank.R b/R/createMassBank.R
@@ -773,17 +773,21 @@ gatherData <- function(id)
 			link[["LIPIDMAPS"]] <- CTS.externalIdSubset(CTSinfo,"LipidMAPS")[[1]]
 	}
 	# PubChem CID
-	if(is.na(PcInfo$PcID[1])){
-		if(!is.na(CTSinfo[1])){
-			if("PubChem CID" %in% CTS.externalIdTypes(CTSinfo))
-			{
-				pc <- CTS.externalIdSubset(CTSinfo,"PubChem CID")
-				link[["PUBCHEM"]] <- paste0(min(pc))
-			}
-		}
-	} else{
-		link[["PUBCHEM"]] <- PcInfo$PcID[1]
+	if(!is.na(PcInfo$PcID[1])){
+	  link[["PUBCHEM"]] <- PcInfo$PcID[1]
 	}
+	# older CTS-based code; retained for records
+	# if(is.na(PcInfo$PcID[1])){
+	# 	if(!is.na(CTSinfo[1])){
+	# 		if("PubChem CID" %in% CTS.externalIdTypes(CTSinfo))
+	# 		{
+	# 			pc <- CTS.externalIdSubset(CTSinfo,"PubChem CID")
+	# 			link[["PUBCHEM"]] <- paste0(min(pc))
+	# 		}
+	# 	}
+	# } else{
+	# 	link[["PUBCHEM"]] <- PcInfo$PcID[1]
+	# }
 
 
 	if(!is.null(link[["PUBCHEM"]])){