ChemSharp.Spectroscopy 1.1.0-beta.1

<p align="center"> <img src="https://raw.githubusercontent.com/JensKrumsieck/ChemSharp/master/icon.png" height="125px" /></p> <h1 align="center" >ChemSharp.Spectroscopy</h1>

Features

• Open and process Spectroscopy related files (see Supported Filetypes)

Create Spectra

Spectra can be created in a lot of ways. The easiest way is to use SpectrumFactory.Create, which accepts a string path. Depending on the File extension the correct DataProvider is used to load the file.

//Creates an UV/Vis Spectrum
const string path = "files/uvvis.dsw";
var uvvis = SpectrumFactory.Create(path);

It is also possible to create a Spectrum by using a specific DataProvider (e.g. if automatic detection fails or you only want to support a selected number of file types)

//You can also create spectra by choosing the provider 
//explicitly. e.g. csv files
//Reads in an CSV Spectrum (first data only)
const string path = "files/uvvis.csv";
var prov = new GenericCSVProvider(path);
var uvvis = new Spectrum(prov);

There is also the MultiCSVProvider which can provide data from multiple XY pairs in a csv file

//To read in all CSV Data stored as (X,Y) pairs use the MultiCSVProvider
//Each Spectrum will be stored as DataPoint[] in MultiXYData
const string file = "files/multicsv.csv";
var provider = new MultiCSVProvider(file);

Supported Filetypes

• Import (Varian/Agilient DSW, Bruker EMX SPC/PAR, Bruker TopSpin (fid, (1r/1i processed spectra), JCAMP-DX (acqus, procs, ...)), CSV)
• Export (CSV)

Used Libraries:

• MathNet.Numerics

Compatibility

• .NET Standard 2.0, .NET Standard 2.1, .NET 5, .NET 6