2002
DOI: 10.1016/s1044-0305(01)00327-0
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Comparing similar spectra: From similarity index to spectral contrast angle

Abstract: We investigated a spectral-contrast-angle () method to determine whether mass spectra of structural isomers are the same or significantly different. This method represents collisionally activated dissociation (CAD) spectra as vectors in space. Mass spectra of different isomers are represented as different vectors, having characteristic lengths and direction. The derived spectral contrast angle, which is a measure of the angle between two vectors corresponding to two closely related spectra, is a measure of whe… Show more

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Cited by 215 publications
(168 citation statements)
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“…The spectral contrast angle is a good way to compare the similarity between two spectra [21]. For the dissociation of the (M ϩ 2) ϩ isotopic peak of ESA the spectral contrast angle between the theoretical results for the two hypothesized dissociation pathways is 10.5 degrees, indicating that the two pathways are clearly distinguishable from each other.…”
Section: Elucidation Of Dissociation Pathwaysmentioning
confidence: 99%
“…The spectral contrast angle is a good way to compare the similarity between two spectra [21]. For the dissociation of the (M ϩ 2) ϩ isotopic peak of ESA the spectral contrast angle between the theoretical results for the two hypothesized dissociation pathways is 10.5 degrees, indicating that the two pathways are clearly distinguishable from each other.…”
Section: Elucidation Of Dissociation Pathwaysmentioning
confidence: 99%
“…The quality of the reconstructions was further examined by taking the inner product (IP) of the estimated and corresponding real spectra. Although more sophisticated measures of comparison exist [28], the inner product provides a very simple measure of the degree of similarity between two spectra. When the two compared spectra are normalized to unit vectors, the IP value should fall in the range of 0 to 1.…”
Section: Performance Of Modified Objective Function For Discrete Spectramentioning
confidence: 99%
“…Modification of the quotient in eq 1 has been suggested [14,15], with the purpose of eliminating the arbitrary designation of i and i 0 (eq 2).…”
Section: Comparison Of Product Ion Spectra From Methylaniline Adductsmentioning
confidence: 99%