Quantitative NMR Data Processing

MestReNova 9.0 (Mestrelab Research, S.L., Santiago de Compostela, Spain) was used to process all the acquired raw data, including phase correction, baseline adjustment, and integration, which were conducted manually, as previously described [18 (link),23 (link)]. The average values from six times replicated processing were performed for all the phase correction and integration procedures to minimize analyst error [24 (link)]. The chemical shifts were referenced to the IS resonance (δ 5.86, s), and the obtained peak area was used for the quantitation. The calculation of the analytes was accorded to our previous work [18 (link)] using the formula below: $${\mathrm{W}}_{\mathrm{s}}={\mathrm{W}}_{\mathrm{r}}\times \frac{{\mathrm{A}}_{\mathrm{s}}}{{\mathrm{A}}_{\mathrm{r}}}\times \frac{{\mathrm{E}}_{\mathrm{s}}}{{\mathrm{E}}_{\mathrm{r}}}$$
where W_s stands for the weight of IS, A_s and A_r denote the peak area of analyte and ISTD, respectively, while E_s and E_r represent the ratios of molecular weight to nuclei number for analyte and IS, respectively.