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Title
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Error bounds on goodness of fit indicators in vibrational circular dichroism spectroscopy
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Author
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Abstract
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| The bootstrap method has been applied to estimate error bounds on five goodness-of-fit indicators in vibrational spectroscopy. The use of these indicators has been first tested on the known vibrational circular dichroism spectrum of 3-chloro-1-butyne, and then it has been adopted for the assignment of the absolute configuration of 3-methyl-3-nitromethyl-isoindolinone. The (+) stereoisomer turns out to have the (S) configuration. |
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Language
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English
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Source (journal)
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Chemical physics letters. - Amsterdam, 1967, currens
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Publication
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Amsterdam
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2020
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ISSN
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0009-2614
[print]
1873-4448
[online]
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DOI
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10.1016/J.CPLETT.2019.137000
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Volume/pages
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739
(2020)
, 7 p.
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Article Reference
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137000
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ISI
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000507233300024
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Medium
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E-only publicatie
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Full text (Publisher's DOI)
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Full text (open access)
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Full text (publisher's version - intranet only)
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