Manually adjust block delimiters

This function can be used to manually adjust where certain block starts or ends after it's been defined with orbi_define_block_for_flow_injection() or orbi_define_blocks_for_dual_inlet() using either time or scan number. Note that adjusting blocks removes all block segmentation. Make sure to call orbi_segment_blocks() after adjusting block delimiters.

Usage

orbi_adjust_block(
  dataset,
  block,
  filename = NULL,
  shift_start_time.min = NULL,
  shift_end_time.min = NULL,
  shift_start_scan.no = NULL,
  shift_end_scan.no = NULL,
  set_start_time.min = NULL,
  set_end_time.min = NULL,
  set_start_scan.no = NULL,
  set_end_scan.no = NULL
)

Arguments

dataset

An aggregated dataset or a data frame of peaks (i.e. works directly after orbi_identify_isotopocules() as well as with a tibble from orbi_get_data(peaks = everything()) or when reading from an IsoX file)

block

the block for which to adjust the start and/or end

filename

needs to be specified only if the dataset has more than one filename

shift_start_time.min

if provided, the start time of the block will be shifted by this many minutes (use negative numbers to shift back)

shift_end_time.min

if provided, the end time of the block will be shifted by this many minutes (use negative numbers to shift back)

shift_start_scan.no

if provided, the start of the block will be shifted by this many scans (use negative numbers to shift back)

shift_end_scan.no

if provided, the end of the block will be shifted by this many scans (use negative numbers to shift back)

set_start_time.min

if provided, sets the start time of the block as close as possible to this time

set_end_time.min

if provided, sets the end time of the block as close as possible to this time

set_start_scan.no

if provided, sets the start of the block to this scan number (scan must exist in the dataset)

set_end_scan.no

if provided, sets the end of the block to this scan number (scan must exist in the dataset)

Value

A data frame (tibble) with block limits altered according to the provided start/end change parameters. Any data that is no longer part of the original block will be marked with the value of orbi_get_option("data_type_unused"). Any previously applied segmentation will be discarded (segment column set to NA) to avoid unintended side effects.