The File menu can be used to export spectra to files; to import spectrum of JCAMP-DX file format and superimpose it on predicted NMR spectrum; to remove the imported spectrum and to close the NMR Prediction result window. File > Export to PDF...: exports the molecule structure, predicted ...
1D NMR experiments can be run with standard parameters for most samples. Several compounds are identified and quantified from a single spectrum. HPLC, for instance, can also deliver good separation and signal-to-noise — provided that the method was optimized for the particular application. NMR he...
The13C′–15N CON spectrum of NiV PNT, shown in Fig.2B, can be considered the reference spectrum for a series of multidimensional CON-based experiments in which correlations to additional nuclear spins in the indirect dimensions of the experiments provide the needed information to achieve the seq...
The base peak ion at m/z 313 [M − 180 − H]− in MS2 spectrum indicated the existence of glucose or fructose in the molecular structure. In MS3 spectrum, the base peak ion at m/z 169 [M − 180 − 144 − H]− (gallic acid) and fragment ion ...
In our experience of online NMR we have worked extensively on this topic with respect to the repeatability of the processed NMR spectrum and it’s effect on the repeatability/reproducibility of the chemometric predictions employed for process control. As Stan notes, if people have done a lot of...
and convenient manual modules), data organization, data pre-processing (four data filtering methods), and data analysis (nine data analysis methods), along with other useful functions such as statistical total correlation spectroscopy method (STOCSY), expression calculator and database resource ...
which can be identified thanks to its link with the preceding amino acid, and Ala51, which is completely undetectable in standard double and triple resonance experiments. The effects of paramagnetism are also clearly reflected in the15N HSQC spectrum shown in Fig.1, reporting the assignments perfor...
The chemical shifts of the aromatic ring protons in the 1H NMR spectrum change depending on the protonation status. The data were analyzed on dependence of the chemical shifts by different pH (pD) environments and then the pKa values were calculated. The pKa values obtained were in agreement ...