Dataset to publication: ''Magnetstein: An open source tool for quantitative NMR mixture analysis robust to low resolution, distorted lineshapes and peak shifts''

<p>MANIQ (plugin for Mnova 14.3.1 software (Mestrelab Research, S. L., Spain)) and&nbsp; ACD/TP (Targeted Profiling tool for ACD/Spectrus 2020.1.1 (Advanced Chemistry Development, Inc., ACD/Labs Ontario, Toronto, ON, Canada)) project files and raw experimental NMR data to:</p> <table> <caption>Experiments obtained to Magnetstein with optimized parameters, Magnetstein with default parameters, ACD/TP and MANIQ.</caption> <tbody> <tr> <td>Exp. no.</td> <td>Problem</td> <td>Ingredients</td> </tr> <tr> <td>1</td> <td>large intensity differences<br> between peaks</td> <td>&alpha;-pinene<br> benzyl benzoate<br> (in CDCl₃)</td> </tr> <tr> <td>2</td> <td>peak overlap<br> &amp; contamination (extra peaks)</td> <td>imonene<br> &alpha;-pinene<br> (in CDCl₃)</td> </tr> <tr> <td>3</td> <td>low resolution (43 MHz<br> benchtop NMR spectrometer)</td> <td>benzyl benzoate<br> isopropyl myristate<br> limonene<br> pinene</td> </tr> <tr> <td>4</td> <td>lineshape distortion<br> (shim z1 &amp; z2)</td> <td>actate<br> alanine<br> creatine<br> creatinine<br> choline chloride<br> (in D₂O)</td> </tr> <tr> <td>5</td> <td>peak position<br> mismatch<br> between library<br> and mixture<br> (different<br> temperatures)</td> <td>actate<br> alanine<br> creatine<br> creatinine<br> choline chloride<br> (in D₂O)</td> </tr> <tr> <td>6</td> <td>test sample</td> <td>&alpha;-pinene<br> benzyl benzoate<br> (in CDCl₃)</td> </tr> <tr> <td>7</td> <td>large intensity<br> differences<br> &amp; peak overlap</td> <td><br> benzyl benzoate<br> m-anisaldehyde<br> (in CDCl₃)</td> </tr> <tr> <td>8</td> <td><br> peak overlap &amp;<br> different solvents<br> for single<br> ingredients (in CDCl₃)<br> and mixture (DMSO-d₆)</td> <td>benzyl benzoate<br> m-anisaldehyde</td> </tr> <tr> <td>9</td> <td>ineshape<br> distortion<br> (shim z2)</td> <td>actate<br> alanine<br> creatine<br> creatinine<br> choline chloride<br> (in D₂O)</td> </tr> </tbody> </table> <p>&nbsp;</p>