Description

Description

The INtelligent Fitting Of Spectra (INFOS) is a software package written in MATLAB, intended for fitting of spectra with many resonances, in order to better quantify peak amplitudes and integrals, improve peak positioning, and improve identification and separation of peaks, as compared to methods such as integration and standard peak picking. INFOS is able to handle large spectra and large numbers of peaks by breaking spectra into parts and fitting the sub-spectra, and iteratively recombining and refitting the sections. Additionally, INFOS uses pre-calculated lineshapes to accelerate spectrum calculation. Processing and acquisition information is used to generate lineshapes for fitting, therefore producing improved fits. Optional peak picking is done iteratively in combination with fitting; periodic addition, removal, splitting, and combination of peaks are interleaved with re-optimization of the spectrum fit. Statistical methods are used to establish the level of noise and of peaks, and in order to determine whether spectral features result from one or more peaks. INFOS combines ease of use with flexibility; all settings for fitting can be calculated internally by the program, however, almost all fitting settings can be controlled by the user in order to either improve fitting or accelerate calculations. Further details and examples of applications are provided in the accompanying publication (DOI: 10.1007/s10858-016-0085-2)