Evaluation of quantitative 1H NMR (qHNMR) spectra for the determination of sample purity or content of target analytes utilizes calculations that involve parameters such as quantitative measures (e.g., integrals), molecular weights, signal proton equivalents (e.g., 1H), and sample weights.
As outlined in Pauli et al., J. Med. Chem. 2014, four main qHNMR methods exist according to the type of quantitative calibration: The absolute qHNMR methods with internal calibration (IC, Abs-qHNMR), external calibration (EC, Abs-qHNMR ), or combined external and internal calibration (ECIC, Abs-qHNMR); and the relative qHNMR method ("100%"; Rel-qHNMR), which requires no calibration.
For educational and academic purposes, spreadsheets are provided for all four methods: IC, EC, ECIC, and 100% qHNMR.
The software is provided by the authors "as is" and any express or implied warranties, including, but not limited to, the implied warranties of merchantbility and fitness for a particular prupose are disclaimed. In no event shall the authors be liable for any direct, indirect, incidental, special, exemplary, or consequential damages (including, but not limited to, procurement of substitute goods or services; loss of use, data, or profits; or business interruption) however caused and on any theory of liability, whether in contract, strict liability, or tort (including negligence or otherwise) arising in any way out of the use of this software, even if advised of the possibility of such damage.
The qnmr Calc spreadsheets by Guido F Pauli are licensed under a Creative Commons Attribution-ShareAlike 4.0 International License.
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Select from the calibration & calculation methods above.