HiFSA Fingerprinting Applied to Isomers with Near-Identical NMR Spectra: The Silybin/Isosilybin Case

HiFSA fingerprinting applied to isomers with near-identical NMR spectra: the silybin/isosilybin case.

This study demonstrates how regio- and diastereo-isomers with near-identical NMR spectra can be distinguished and unambiguously assigned using quantum mechanical driven (1)H iterative Full Spin Analysis (HiFSA). The method is illustrated with four natural products, the flavonolignans silybin A, silybin B, isosilybin A, and isosilybin B, which exhibit extremely similar coupling patterns and chem...

NMR Studies of Equilibrium Quotient of the Benzonitrile with Xylene Isomers and Ethylbenzene

The charge transfer (CT) complex formation of benzonitrile as acceptor with the aromatic donors o-, m-, p-xylene and ethylbenzene in CCl4 solutions is investigated by chemical shift measurements relative to an external reference. The equilibrium parameters, Q and DAD of their weak molecular complexes, as found numerically mo...

Near-Optimal Fingerprinting with Constraints

Several recent studies have demonstrated that people show large behavioural uniqueness. This has serious privacy implications as most individuals become increasingly re-identifiable in large datasets or can be tracked, while they are browsing the web, using only a couple of their attributes, called as their fingerprints. Often, the success of these attacks depends on explicit constraints on the...

Distinguishing Vaccinium species by chemical fingerprinting based on NMR spectra, validated with spectra collected in different laboratories.

A method was developed to distinguish Vaccinium species based on leaf extracts using nuclear magnetic resonance spectroscopy. Reference spectra were measured on leaf extracts from several species, including lowbush blueberry (Vaccinium angustifolium), oval leaf huckleberry (Vaccinium ovalifolium), and cranberry (Vaccinium macrocarpon). Using principal component analysis, these leaf extracts wer...

Are Biosimilars Identical to the Reference Products?