Fast and Accurate Analysis
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.
Easy and Sophisticated Peak Analysis
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.
Tabular Peak Data
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.