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
The source directory contains a Makefile that can be used with the ifort Intel Fortran compiler and make:
cd src/
makeOtherwise, the program can also be compiled using the gfortran GNU Fortran compiler:
cd src/
gfortran spectramod.f90 newspecmatch.f90 main.f90 -o newspecmatchAfter having build the binary with either ifort or gfortran, simply move it to some place included in your PATH variable.
- P. Pracht, D.F. Grant, S. Grimme, Journal of Chemical Theory and Computation, 2020, DOI: 10.1021/acs.jctc.0c00877