nmr_batman: Batman helpers

In sipss/AlpsNMR: Automated spectraL Processing System for NMR

Batman helpers

Description

Batman helpers

Usage

nmr_batman_write_options(
  bopts,
  batman_dir = "BatmanInput",
  filename = "batmanOptions.txt"
)

nmr_batman_export_dataset(
  nmr_dataset,
  batman_dir = "BatmanInput",
  filename = "NMRdata.txt"
)

nmr_batman_multi_data_user_hmdb(
  batman_dir = "BatmanInput",
  filename = "multi_data_user.csv"
)

nmr_batman_multi_data_user(
  multiplet_table,
  batman_dir = "BatmanInput",
  filename = "multi_data_user.csv"
)

nmr_batman_metabolites_list(
  metabolite_names,
  batman_dir = "BatmanInput",
  filename = "metabolitesList.csv"
)

Arguments

bopts	Batman options
batman_dir	Batman input directorye
filename	Filename to use, inside batman_dir
nmr_dataset	An nmr_dataset_1D object
multiplet_table	A data frame, like the hmdb dataset
metabolite_names	A character vector of the metabolite names to consider

Value

These are helper functions to make Batman tests easier

See Also

Other batman functions: nmr_batman_options()

Examples

bopts <- nmr_batman_options()
# nmr_batman_write_options(bopts)

dataset_1D <- nmr_dataset_load(system.file("extdata", "nmr_dataset.rds", package = "AlpsNMR"))
# nmr_batman_export_dataset(dataset_1D)

message("Use of multi_data_user_hmdb")
# multi_data_user_hmdb <- nmr_batman_multi_data_user_hmdb()
hmdb <- NULL
# utils::data("hmdb", package = "AlpsNMR", envir = environment())
# hmdb <- nmr_batman_multi_data_user(hmbd)

metabolite_names <- c("alanine", "glucose")
# metabolite_names <- nmr_batman_metabolites_list(metabolite_names)

sipss/AlpsNMR documentation built on Aug. 13, 2024, 5:11 p.m.