Calculate m/z Match Score — calculate_mz_match

This function calculates the m/z match score based on the m/z error and the MS1 match tolerance in parts per million (ppm). The score is calculated using a Gaussian-like function.

calculate_mz_match_score(mz.error, ms1.match.ppm = 25)

Arguments

mz.error: Numeric vector. The m/z error values between experimental and reference m/z values.
ms1.match.ppm: Numeric. The MS1 match tolerance in parts per million (ppm). Default is 25.

Value

A numeric vector representing the m/z match score for each m/z error. The score is calculated using the formula: \(exp(-0.5 * (mz.error / ms1.match.ppm)^2)\).

Details

The m/z match score is computed using a Gaussian-like function where the error is normalized by the MS1 match tolerance (`ms1.match.ppm`). Lower m/z errors result in higher match scores.

Examples

if (FALSE) { # \dontrun{
# Example m/z errors
mz_errors <- c(10, 15, 5, 20)

# Calculate m/z match scores with a default tolerance of 25 ppm
scores <- calculate_mz_match_score(mz.error = mz_errors, ms1.match.ppm = 25)
print(scores)
} # }