newspecmatch

newspecmatch is a small tool for the quantitativ comparison of IR spectra. The comparison is based on different similarity measures:

• matchscore (MSC) based on the Cauchy-Schwarz inequality
• euclidean norm (EUC)
• Pearson correlation coefficient (PCC)
• Spearman rank correlation coefficient (SCC)

For usage and options see newspecmatch --help

Installation

The source directory contains a Makefile that can be used with the ifort Intel Fortran compiler and make:

cd src/
make

Otherwise, the program can also be compiled using the gfortran GNU Fortran compiler:

cd src/
gfortran spectramod.f90 newspecmatch.f90 main.f90 -o newspecmatch

After having build the binary with either ifort or gfortran, simply move it to some place included in your PATH variable.

Literature

• P. Pracht, D.F. Grant, S. Grimme, Journal of Chemical Theory and Computation, 2020, DOI: 10.1021/acs.jctc.0c00877