Array of peaks.
A copy of ranges with ms appended.
Cosine similarity between two MS spectra. This algorithm is optimized for missing mass values.
Array of mass values for the first spectra
Array of weighted abundance values for the first spectra
Array of mass values for the second spectra
Array of weighted abundance values for the second spectra
Similarity between two MS spectra.
Create a Chromatogram from a JSON representation.
Creates a new Chromatogram from a JCAMP string.
String containing the JCAMP data
Creates a new Chromatogram from text data.
String containing the data as CSV or TSV.
Creates a new Chromatogram from supported XML formats.
String containing the XML chromatogram.
Returns a function that can convert from time to Kovats or from Kovats to time.
List of time-kovats reference peaks.
Returns a function that can convert from time to Kovats or from Kovats to time.
Calculates the Kovats retention index for a mass spectrum of a n-alkane.
Mass spectrum object.
Kovats retention index.
Filters a mass object
Mass spectrum to filter
Object with filtered x and y data.
Aligns the time of the sample based on the regression with his reference value
Array of peaks, integrated mass spectra and weighted mass spectra for the reference chromatogram
Array of peaks, integrated mass spectra and weighted mass spectra for the sample chromatogram
The scaled spectra.
scaleRegression: The regression function to make the regressionstringFormula: Regression equationr2: R2 quality numbererror: Vector of the difference between the spected value and the actual shift valueReturns the most similar peaks between two GC/MS and their similarities.
Most similar peaks and their similarities.
Given a list of ranges with ms, returns the weighted mass times abundance.
List of mass and weighted mass times abundance objects
Append MS spectra to a list of peaks.