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Convert bin value to CCS (Collision Cross Section) value

Source: R/convert_bin_to_ccs.R
convert_bin_to_ccs.Rd

This function converts bin values to CCS values for the given sample. This conversion should be performed for a limited number of detected peaks and not on raw data to avoid too many requests and useless CCS calculations for all m/z peaks and fragments. Peak lists can be obtained after peak detection, for example using the DEIMoS Python library. For more information on DEIMoS, see https://deimos.readthedocs.io/en/latest/.

Usage

convert_bin_to_ccs(sample_dataset, connection_params = NULL)

Arguments

sample_dataset

A sample_dataset object containing the sample data. This data should include the necessary columns: `bin`, `mz`, and `rt`. The `id` of the sample should be present in the `sample_metadata` slot of the sample_dataset object.

connection_params

OPTIONAL: Connection parameters object created by the create_connection_params function. If not provided, the get_connection_params will look for such an object in the global environment.

Value

A sample_dataset object including the original data and an additional column `CCS` containing the CCS values.