Some of the included features...
dataChord Spectrum Analyst has a powerful set of features for automatically analyzing 1D NMR spectra. The primary goal of the analysis features is to allow a chemist to rapidly generate the information that is required for a primary analysis of the data, for preparing a manuscript for publication, or a patent for submission. The end result required for both these is a string of text that summarizes the essential features of the NMR spectrum.
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The automated peak analysis does a great job of locating peaks and setting their type, integrals, multiplicity and couplings, but you may want to manually adjust the analysis. The Peak Analyzer gives you quick and easy interactive control of the peak analysis. No need to type in complicated coupling patterns, just select a new coupling pattern and watch dataChord alter the peak positions, numbers and intensities in the multiplet. Auto add will add an additional peak to the multiplet right where its most needed. Move peaks from one multiplet to another or split multiplets into multiple overlapping multipets.
After dataChord Spectrum Analyst locates peak positons in your spectra all the relevant information is displayed in a tabular format. The table, like all tables in dataChord, can be sorted on any column. Information in the table includes the chemical shift, intensities, normalized atom count, multiplicity, peak type (compound, solvent, artifact etc.) and couplings. The atom count, peak type, and multiplicity can be interactively changed through pop-up menus on the table. Data tables can be copied and pasted into office applications such as spreadsheets.
The complete spectrum analysis done when you click the "Analyze" button is very useful, but sometimes you want to focus on just the integrals in various regions. The Regions Analyzer is a tool for just this. Its regions table is updated with the integral and maximum intensity value in each region you interactively add to the spectrum. Multiple spectra can be analyzed simultaneously so its easy to compare integrals acrros different samples or conditions. Add regions manually, or use the automated region analyzer. Interactively adjust the regions sensitivity slider and watch the new regions add or dissappear. Regions integrals can be normalized to any value. You can move directly from the regions analysis to full spectrum analysis and the software will respect your chosen regions.
Rapidly generate the text that describes your spectrum in the format you need for publications or patents. Multiple journal and patent formats are supported. Just select the desired format and the text is updated automatically. Any changes you do in the spectrum analysis will be automatically reflected in the formatted analysis text. The text can be displayed anywhere on the spectrum or copied and pasted to office applications like word processors.
You can add lots of information to the spectrum display, including text, formatted peaks, peak tables, and molecules. Position any of the information where you want it. The comments editor lets you add your own comment text. Save the analysis to the database and the spectrum with its associated information can be recalled any time, exactly as you saved it. The whole spectrum display, including any displayed information, can be copied and pasted to office applications. On Windows you can copy it as an Enhanced Metafile, and thereby preserve the high-resolution vector graphics of the displayed spectrum.
Recall any number of 1D spectra and overlay them. Compare the spectrum, for example, from today with that from last year. Just highlight the desired spectra in the files table and click load. Use the interactive slider "dv" at the lower right of the window to adjust the relative offset between spectra, so they all sit on top of each other, or are evenly spaced out.
As you add additional spectra to the display window dataChord Spectrum Analyst will automatically arrange them in an appropriate layout. Just add an HSQC spectrum to an already displayed proton spectrum and watch the HSQC spectrum appear in the display with the proton spectrum across the top. Now add a carbon spectrum and the display rearranges and the carbon spectrum is added along the left edge in a vertical orientation.
Users don't need to worry about whether their data is a spectrum or FID, Bruker or Varian. Processing is automatic, when you click on an entry in the files table the data is loaded directly if it is a spectrum, or processed (Fourier transform etc.) if it is an FID. A wide variety of processing tools and techniques are included for more sophisticated analysis.
By default al the dataChord information is displayed in a single convenient window, but you can rearrange the display for more flexibility. The boundary between regions can be interactively adjusted and regions of the main display can be hidden. Take advantage of wide screen monitors (or multiple monitors) by popping out the control windows into their own "toplevel" windows. In advanced mode, you can take advantage of the features of our NMRViewJ software to display unlimited numbers of spectral windows and datasets, all with automatically correlated crosshairs.
The dataChord Spectrum Analyst client can talk to multiple servers. Each group or division of your company can have a separate server, but share information as needed. Access control allows you to restrict access to spectra by user or research group.
Molecular structures can be imported and displayed in the molecule window or directly on the spectrum. You can add molecules in the widely used "mol" format by opening ".mol" files or by using the clipboard to copy and paste molecular structures from chemical drawing programs. You can create molecular structures by entering them in SMILES format. dataChord can communicate directly with corporate database software and retrieve molecular structures based on your own molecular identifiers.
Any current display can be stored as a template so that the chemical shift range, and choice and positioning of displayed information can be applied to other spectra. Click "AutoApply" so that templates are automatically applied when you load spectra. The auto-apply feature picks an appropriate template, based on the number of dimensions of the spectra and the axis nuclei, so a proton spectrum will use a different template than an HSQC spectrum. Templates can be saved, selected, and exported so your colleagues can import them. Template files are a series of low level dataChord commands which can be edited and customized for special purposes.
The spectrum display, and all its associated annotations, can be exported in a wide variety of graphical file formats. Vector formats, which preserve the high-resolution of the spectrum, include PostScript, PDF, SVG and Enhanced MetaFiles. Bitmap formats include, JPG, GIF, PNG, and BMP.
The Plate Viewer displayes a graphical representation of your sample plates. Wells colored in green are ones with experimental data available. Select one or more wells (selected wells are highlighted in yellow) and load and display all the corresponding spectra. Multiple experimental data sets can be assoicated with each well.