extract_ms1_database: Extract MS1 Information from a Database

In tidymass/metid: Metabolite identification based on MS1 and MS2 spectra

Extract MS1 Information from a Database

Description

This function extracts MS1 data (m/z and retention time) from a 'databaseClass' object and returns it as a filtered data frame. It ensures that the m/z values are numeric and removes rows where the m/z values are missing ('NA').

Usage

extract_ms1_database(database)

Arguments

database

A 'databaseClass' object containing MS1 information in the 'spectra.info' slot.

Details

The function extracts the 'spectra.info' slot from the 'databaseClass' object, converts the 'mz' and 'RT' columns to numeric, and filters out rows with missing m/z values. This ensures that only valid MS1 data is returned.

Value

A data frame with MS1 information, where the 'mz' and 'RT' columns are numeric and rows with missing ('NA') m/z values are removed. If the input is not a 'databaseClass' object, the function returns 'NULL'.

Examples

## Not run: 
# Load a sample database
my_database <- load_database("path/to/database")

# Extract MS1 data from the database
ms1_data <- extract_ms1_database(my_database)
head(ms1_data)

## End(Not run)

tidymass/metid documentation built on Oct. 8, 2024, 10:32 p.m.