title: Methods and methodology for FTIR spectral correction of channel spectra and uncertainty, applied to ferrocene.
abstract: We present methodology for the first FTIR measurements of ferrocene using dilute wax solutions for dispersion and to preserve non-crystallinity; a new method for removal of channel spectra interference for high quality data; and a consistent approach for the robust estimation of a defined uncertainty for advanced structural χr2analysis and mathematical hypothesis testing. While some of these issues have been investigated previously, the combination of novel approaches gives markedly improved results. Methods for addressing these in the presence of a modest signal and how to quantify the quality of the data irrespective of preprocessing for subsequent hypothesis testing are applied to the FTIR spectra of Ferrocene (Fc) and deuterated ferrocene (dFc, Fc-d10) collected at the THz/Far-IR beam-line of the Australian Synchrotron at operating temperatures of 7K through 353K.
authors.affiliation: School of Physics, University of Melbourne, Parkville, Vic3010, Australia; School of Chemistry, University of Melbourne, Parkville, Vic3010, Australia.
authors.forename: M T
authors.initials: MT
authors.lastname: Islam
authors.affiliation: School of Physics, University of Melbourne, Parkville, Vic3010, Australia.
authors.forename: R M
authors.initials: RM
authors.lastname: Trevorah
authors.affiliation: Australian Synchrotron, 800 Blackburn Rd., Clayton, Vic3168, Australia.
authors.forename: D R T
authors.initials: DRT
authors.lastname: Appadoo
authors.affiliation: School of Chemistry, University of Melbourne, Parkville, Vic3010, Australia.
authors.forename: S P
authors.initials: SP
authors.lastname: Best
authors.affiliation: School of Physics, University of Melbourne, Parkville, Vic3010, Australia. Electronic address: chantler@unimelb.edu.au.
authors.forename: C T
authors.initials: CT
authors.lastname: Chantler
keywords: Butterworth; Channel spectra; Data quality; Ferrocene; High-resolution FTIR; IR; Spectral correction