title: Standardization of Raman spectra for transfer of spectral libraries across different instruments.
abstract: In this paper we evaluate methods for standardization of Raman spectra that are required to improve spectral correlation computations between spectra measured on different instruments. Five commercially-available 785 nm Raman spectrometers from different vendors were included in the study. These spectrometers have diverse specifications and performance levels and range in size from laboratory-based instruments to field-deployable portable and handheld platforms. Since each Raman spectrometer has different characteristics, spectra obtained on one instrument cannot readily be compared to a library acquired on a different instrument without performing various types of spectral corrections (standardization). We outline a procedure that combines previously established Raman shift and intensity correction protocols with a resolution matching step to facilitate the comparison of a centralized master library with spectra acquired on different geographically distributed Raman spectrometers. The standardization procedure is effective in reducing the inherent instrument-to-instrument variability so that spectra from different spectrometers can be compared and reliable results obtained using library-based spectral correlation methods. The findings have important implications for the ability to transfer Raman spectral libraries between instruments.
authors.affiliation: Division of Pharmaceutical Analysis, Center for Drug Evaluation and Research, US Food and Drug Administration, 1114 Market St, Room 1002, Saint Louis, MO 63101, USA.
authors.forename: Jason D
authors.initials: JD
authors.lastname: Rodriguez
authors.forename: Benjamin J
authors.initials: BJ
authors.lastname: Westenberger
authors.forename: Lucinda F
authors.initials: LF
authors.lastname: Buhse
authors.forename: John F
authors.initials: JF
authors.lastname: Kauffman
mesh_terms: D000082:Acetaminophen / Q000032:analysis / Q000592:standards; D004364:Pharmaceutical Preparations / Q000032:analysis* / Q000592:standards; D012984:Software; D013059:Spectrum Analysis, Raman / Q000295:instrumentation / Q000379:methods* / Q000592:standards
chemical_list: D004364:Pharmaceutical Preparations; D000082:Acetaminophen