Synergistic effect of the simultaneous chemometric analysis of H NMR spectroscopic and stable isotope (SNIF-NMR,O, C) data: Application to wine analysis

It is known that ¹H NMR spectroscopy represents a good tool for predicting the grape variety, the geographical origin, and the year of vintage of wine. In the present study we have shown that classification models can be improved when ¹H NMR profiles are fused with stable isotope (SNIF-NMR, ¹⁸O, ¹³C) data. Variable selection based on clustering of latent variables was performed on ¹H NMR data. Afterwards, the combined data of 718 wine samples from Germany were analyzed using linear discriminant analysis (LDA), partial least squares-discriminant analysis (PLS-DA), factorial discriminant analysis (FDA) and independent components analysis (ICA). Moreover, several specialized multiblock methods (common components and specific weights analysis (ComDim), consensus PCA and consensus PLS-DA) were applied to the data.     

{Bis(N,N-di­methyl­form­amide)[μ-N,N′-bis­(salicyl­idene)-1,3-propane­diaminato]­nickel(II)}dibromozinc(II)

The title compound, [NiZnBr₂(C₃H₇NO)₂(C₁₇H₁₆N₂O₂)], is a heterodinuclear nickel complex. The Ni atom has an irregular octahedral environment involving two O and two N atoms from the bis­(salicyl­idene)-1,3-propane­diaminate ligand in the equatorial plane, and two O atoms from the di­methyl­form­amide groups. The Zn—O—Ni, O—Zn—O, Ni—O—Zn and O—Ni—O angles in the bridged plane are 100.1 (2), 79.9 (2), 100.4 (2) and 78.89 (17)°, respectively. The Ni⃛Zn distance is 3.0738 (19) Å.