Nothing
## ----setup, include = FALSE---------------------------------------------------
knitr::opts_chunk$set(
collapse = TRUE,
comment = "#>"
)
## ---- message=FALSE-----------------------------------------------------------
# load isoreader package
library(isoreader)
## ---- message=FALSE-----------------------------------------------------------
# all available examples
iso_get_reader_examples() %>% knitr::kable()
## -----------------------------------------------------------------------------
# read dual inlet examples
di_files <-
iso_read_dual_inlet(
iso_get_reader_example("dual_inlet_example.did"),
iso_get_reader_example("dual_inlet_example.caf"),
iso_get_reader_example("dual_inlet_nu_example.txt"),
nu_masses = 49:44
)
## -----------------------------------------------------------------------------
di_files %>% iso_get_data_summary() %>% knitr::kable()
## -----------------------------------------------------------------------------
di_files %>% iso_get_problems_summary() %>% knitr::kable()
di_files %>% iso_get_problems() %>% knitr::kable()
## -----------------------------------------------------------------------------
# all file information
di_files %>% iso_get_file_info(select = c(-file_root)) %>% knitr::kable()
# select file information
di_files %>%
iso_get_file_info(
select = c(
# rename sample id columns from the different file types to a new ID column
ID = `Identifier 1`, ID = `Sample Name`,
# select columns without renaming
Analysis, Method, `Peak Center`,
# select the time stamp and rename it to `Date & Time`
`Date & Time` = file_datetime,
# rename weight columns from the different file types
`Sample Weight`, `Sample Weight` = `Weight [mg]`
),
# explicitly allow for file specific rename (for the new ID column)
file_specific = TRUE
) %>% knitr::kable()
## -----------------------------------------------------------------------------
# select + rename specific file info columns
di_files2 <- di_files %>%
iso_select_file_info(
ID = `Identifier 1`, ID = `Sample Name`, Analysis, Method,
`Peak Center`, `Date & Time` = file_datetime,
`Sample Weight`, `Sample Weight` = `Weight [mg]`,
file_specific = TRUE
)
# fetch all file info
di_files2 %>% iso_get_file_info() %>% knitr::kable()
## -----------------------------------------------------------------------------
# find files that have 'CIT' in the new ID field
di_files2 %>% iso_filter_files(grepl("CIT", ID)) %>%
iso_get_file_info() %>%
knitr::kable()
# find files that were run in 2017
di_files2 %>%
iso_filter_files(`Date & Time` > "2017-01-01" & `Date & Time` < "2018-01-01") %>%
iso_get_file_info() %>%
knitr::kable()
## -----------------------------------------------------------------------------
di_files3 <- di_files2 %>%
iso_mutate_file_info(
# update existing column
ID = paste("ID:", ID),
# introduce new column
`Run in 2017?` = `Date & Time` > "2017-01-01" & `Date & Time` < "2018-01-01",
# parse weight as a number and turn into a column with units
`Sample Weight` = `Sample Weight` %>% parse_number() %>% iso_with_units("mg")
)
di_files3 %>%
iso_get_file_info() %>%
iso_make_units_explicit() %>%
knitr::kable()
## -----------------------------------------------------------------------------
# this kind of information data frame is frequently read in from a csv or xlsx file
new_info <-
dplyr::bind_rows(
# new information based on new vs. old samples
dplyr::tribble(
~Analysis, ~`Run in 2017?`, ~process, ~info,
NA, TRUE, "yes", "2017 runs",
NA, FALSE, "yes", "other runs"
),
# new information for a single specific file
dplyr::tribble(
~Analysis, ~process, ~note,
"16068", "no", "did not inject properly"
)
)
new_info %>% knitr::kable()
# adding it to the isofiles
di_files3 %>%
iso_add_file_info(new_info, by1 = "Run in 2017?", by2 = "Analysis") %>%
iso_get_file_info(select = !!names(new_info)) %>%
knitr::kable()
## -----------------------------------------------------------------------------
# use parsing and extraction in iso_mutate_file_info
di_files2 %>%
iso_mutate_file_info(
# change type of Peak Center to logical
`Peak Center` = parse_logical(`Peak Center`),
# retrieve first word of Method column
Method_1st = extract_word(Method),
# retrieve second word of Method column
Method_2nd = extract_word(Method, 2),
# retrieve file extension from the file_id using regular expression
extension = extract_substring(file_id, "\\.(\\w+)$", capture_bracket = 1)
) %>%
iso_get_file_info(select = c(extension, `Peak Center`, matches("Method"))) %>%
knitr::kable()
# use parsing in iso_filter_file_info
di_files2 %>%
iso_filter_files(parse_integer(Analysis) > 1500) %>%
iso_get_file_info() %>%
knitr::kable()
# use iso_parse_file_info for simplified parsing of column data types
di_files2 %>%
iso_parse_file_info(
integer = Analysis,
number = `Sample Weight`,
logical = `Peak Center`
) %>%
iso_get_file_info() %>%
knitr::kable()
## -----------------------------------------------------------------------------
di_files %>% iso_get_resistors() %>% knitr::kable()
## -----------------------------------------------------------------------------
# reference delta values without ratio values
di_files %>% iso_get_standards(file_id:reference) %>% knitr::kable()
# reference values with ratios
di_files %>% iso_get_standards() %>% knitr::kable()
## -----------------------------------------------------------------------------
# get raw data with default selections (all raw data, no additional file info)
di_files %>% iso_get_raw_data() %>% head(n=10) %>% knitr::kable()
# get specific raw data and add some file information
di_files %>%
iso_get_raw_data(
# select just time and the two ions
select = c(type, cycle, v44.mV, v45.mV),
# include the Analysis number fron the file info and rename it to 'run'
include_file_info = c(run = Analysis)
) %>%
# look at first few records only
head(n=10) %>% knitr::kable()
## -----------------------------------------------------------------------------
# entire vendor data table
di_files %>% iso_get_vendor_data_table() %>% knitr::kable()
# get specific parts and add some file information
di_files %>%
iso_get_vendor_data_table(
# select cycle and all carbon columns
select = c(cycle, matches("C")),
# include the Identifier 1 fron the file info and rename it to 'id'
include_file_info = c(id = `Identifier 1`)
) %>% knitr::kable()
## -----------------------------------------------------------------------------
all_data <- di_files %>% iso_get_all_data()
# not printed out because this data frame is very big
## -----------------------------------------------------------------------------
# export to R data archive
di_files %>% iso_save("di_files_export.di.rds")
# read back the exported R data storage
iso_read_dual_inlet("di_files_export.di.rds")
## ---- eval = FALSE------------------------------------------------------------
# # export to excel
# di_files %>% iso_export_to_excel("di_files_export")
#
# # data sheets available in the exported data file:
# readxl::excel_sheets("di_files_export.di.xlsx")
## ---- eval=FALSE--------------------------------------------------------------
# # export to feather
# di_files %>% iso_export_to_feather("di_files_export")
#
# # exported feather files
# list.files(pattern = ".di.feather")
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