Users Guide - Facultad de Ciencias

24 Getting Startedpatible with the well known PC zip format and can be unpacked with anycommon unzip utility. “Zipping” can be applied to 1D, 2D, 3D and 4D data.• Saving a dataset in JCAMP-DX format. This INDEX format is a IUPAC standard,and is available for 1D and 2D datasets. Data and parameters are stored inDONE INDEXreadable text (ASCII) format. To store data in JCAMP, type tojdx, clickFile " Save... or type Ctrl+s. To convert and display a JCAMP-DX file,type fromjdx.• E-mailing data to a desired destination. Type smail or click File " SendTo.... The mailing format is either zip or JCAMP-DX, both of which allowfor data compression in order to keep the transferred data size as small aspossible.1.13 How to Import NMR Data Stored in Special FormatsTOPSPIN allows you to convert various data formats to standard Bruker format fordisplay and processing. Click File " Open... and select Open NMR data stored inspecial formats. Then follow the instruction on the screen.1.14 How to Fit Peaks and Deconvolve Overlapping PeaksPeaks of a 1D and 2D NMR spectrum can be approximated by a Lorentzian, Gaussian,or a mixture of these line shapes. Overlapping peaks may be deconvolvedinto a sum of such line shapes.TOPSPIN shows the deconvolution result, i.e. peak positions, line widths and integralson the screen and stores it in the file dconpeaks.txt. Furthermore, itswitches to multiple display mode to show the original spectrum and the sum ofthe computed line shapes, superimposed.To start deconvolution, expand the spectrum on the display to show the peak orpeak group of interest. Then type dcon or click Analysis " Deconvolution....1.15 How to Compute Fids by Simulating ExperimentsTOPSPIN includes a “virtual spectrometer” that computes fids of any dimension. A“real” spectrometer excites a sample with high frequency pulses defined by a pulseprogram and measures the resulting fid. The virtual spectrometer performs this