This dataframe is useful for plotting with ggplot, although it may be very long and therefore use a lot of RAM.
an nmr_dataset_1D
object
A character vector with the NMRExperiments to include. NULL
means all.
range of the chemical shifts to be included. Can be of length 3
to include the resolution in the third element (e.g. c(0.2, 0.8, 0.005)
)
A character vector with the metadata columns to get, use NULL
to get all of them.
A string with the matrix name, typically "data_1r"
A string with the axis name, for now "axis" is the only valid option
Ignored
A data frame with NMRExperiment
, chemshift
, intensity
and any additional column requested
dir_to_demo_dataset <- system.file("dataset-demo", package = "AlpsNMR")
dataset <- nmr_read_samples_dir(dir_to_demo_dataset)
dataset_1D <- nmr_interpolate_1D(dataset, axis = c(min = -1.0, max = 1.6, by = 2.3E-4))
dummy_metadata <- system.file("dataset-demo", "dummy_metadata.xlsx", package = "AlpsNMR")
NMRExp_SubjID <- readxl::read_excel(dummy_metadata, sheet = 1)
dataset_1D <- nmr_meta_add(dataset_1D, NMRExp_SubjID)
df_for_ggplot <- tidy(dataset_1D, chemshift_range = c(1.2, 1.4), columns = "SubjectID")
head(df_for_ggplot)
#> NMRExperiment chemshift intensity SubjectID
#> 1 10 1.20018 95475.63 Ana
#> 2 20 1.20018 126803.78 Ana
#> 3 30 1.20018 118041.30 Elia
#> 4 10 1.20041 95387.90 Ana
#> 5 20 1.20041 125392.78 Ana
#> 6 30 1.20041 117378.69 Elia