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Updated: Feb 8, 2026

ARL Spectral Fitting as an Application to Augment Spectral Data via Franck-Condon Lineshape Analysis and Color Analysis
Published on: August 19, 2021
Restricted spectral accuracy analysis to identify the single correct organic compound elemental-composition from
Robert J Strife1, Yongdong Wang2, Don Kuehl2
1Corporate Functions Analytical, The Procter & Gamble Co., Mason Business Center, Mason, OH, 45040, USA.
Abstract:
Restricted spectral accuracy is applied to Orbitrap data (240 000 resolution at m/z 400) to more clearly break out the scoring and ranking of allowable elemental compositions (ECs) in a candidate list. The correct EC is usually top ranked and separated from other answers by 10 to 40% within the dimensionless 0 to 100% scale, providing a single, definitive EC. The A + 2 position (where A denotes the monoisotopic line position) is especially advantageous in restricted spectral accuracy. It has enough intensity and more complexity than (A + 1) fine lines and is like a fingerprint. Avoidance of coalescence phenomena and careful ion population control are essential.
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