NMR Solvent Impurities

Is there a peak in your NMR spectrum you cannot assign? NMR Solvent Impurities is a fully offline reference for quickly identifying the residual signals of deuterated solvents and the trace impurities commonly met in the lab.

PEAK SEARCH • Single peak: choose the solvent, the chemical shift (ppm, ± tolerance) and the splitting (singlet, doublet, triplet, quartet, multiplet…). Exact matches come first, compatible splittings next; incompatible ones are left out. • Multiple peaks: enter several peaks from your spectrum with their splittings, or paste a list such as "2.05 s; 4.12 q; 1.26 t". Impurities are ranked by the number of matching signals, closeness and splitting agreement. • The solvent's own residual peaks and the water peak are searched too.

SOLVENTS • 20 deuterated solvents: residual ¹H and ¹³C peaks, J(H,D) and J(C,D) values, water/HOD peak, density, melting and boiling point, dielectric constant and storage conditions. • Temperature-dependent HDO shift calculator for D₂O.

IMPURITIES • More than 3000 ¹H and ¹³C values for 86 common impurities in 12 deuterated solvents. • Search by English or Turkish name, abbreviation (EtOAc, DCM, THF…) or formula. • The source publication of every value is shown.

CHEM21 GREEN CHEMISTRY GUIDE • Safety, health and environment scores of 75 solvents and their ranking from "recommended" to "highly hazardous". • An explanation of how the scores are obtained.

RECORDS • Save search results with a sample name, analysis date and note, and mark the impurities you identified in the spectrum. • Come back to your records any time, edit them, or copy them as text into your report. • Records are stored only on your device.

MORE • English and Turkish interface, six colour themes, light and dark mode. • No internet connection needed; no account, no ads, no data collection. • Free and open source (GPL-3.0).

SOURCES The data were compiled from the peer-reviewed literature and a manufacturer's solvent chart: • H. E. Gottlieb, V. Kotlyar, A. Nudelman, J. Org. Chem. 1997, 62, 7512. • G. R. Fulmer et al., Organometallics 2010, 29, 2176. • N. R. Babij et al., Org. Process Res. Dev. 2016, 20, 661. • D. Prat et al., Green Chem. 2016, 18, 288 (CHEM21). • Cambridge Isotope Laboratories, NMR Solvent Data Chart.

Chemical shifts can vary with concentration, temperature and pH; consult the original sources and your own measurements for a definitive assignment. This app is not affiliated with the publishers or with Cambridge Isotope Laboratories.

Developer: Dr. İlker ÜN

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