Spectra Formatter

NMR text generator for Supporting Information of scientific papers

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Format   Options

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Result

Result will be shown here.

The above result can be copied and pasted into Microsoft Word without loss of text decorations.

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Usage

The input manners are different depending on the type of nucleus.

Integrable Spectra (e.g. ¹H, ¹⁹F NMR)

• For each peaks, the integral value and chemical shifts (δ /ppm) should be written in single line and separated by comma (format: integral, shift). The integral value must be an integer. Trailing commas are not allowed.
• For split peaks (such as doublet, triplet, doublet of doublets, ...), all split peaks should be gethered into single line (format: integral, shift[1], shift[2], ...). The multiplicities are automatically assigned. The chemical shifts must be written in descending order.
• For multiplet (complex) peaks, the range of chemical shifts should be specified with ~ (tilde) symbol (format: integral, shift[1]~shift[2]). The chemical shifts must be written in descending order.

Non-Integrable Spectra (e.g. ¹³C, ³¹P NMR)

• For each peaks, the chemical shifts (δ /ppm) should be written in single line (format: shift).
• For split peaks (such as doublet, triplet, doublet of doublets, ...), all split peaks should be gathered into single line (format: shift[1], shift[2], ...). The multiplicities are automatically assigned. The chemical shifts must be written in descending order.
• For multiplet (complex) peaks, the range of chemical shifts should be specified with ~ (tilde) symbol (format: shift[1]~shift[2]). The chemical shifts must be written in descending order.

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Examples

Ethyl benzoate (C₆H₅CO₂CH₂CH₃)

Reference: http://sdbs.riodb.aist.go.jp (National Institute of Advanced Industrial Science and Technology, September 8, 2014) [1460]

¹H NMR

Input:

2, 8.133~8.023
3, 7.627~7.331
2, 4.489, 4.407, 4.328, 4.250
3, 1.458, 1.379, 1.299

Output:

¹H NMR (90 MHz, CDCl₃) δ 8.13-8.02 (m, 2H), 7.63-7.33 (m, 3H), 4.37 (q, 2H, J = 7.4 Hz), 1.38 (t, 3H, J = 7.2 Hz);

¹³C NMR

Input:

166.540
132.800
130.620
129.570
128.340
60.900
14.330

Output:

¹³C NMR (25.16 MHz, CDCl₃) δ 166.5, 132.8, 130.6, 129.6, 128.3, 60.9, 14.3;

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Specifications

• Supported nucleus: ¹H, ¹³C, ¹⁹F, ³¹P.
• The output format is based on NMR Guidelines for ACS Journals.
• The multiplicities are automatically assigned for: s, d, t, q, quint, dd, dt, td, and m (complex pattern). q and dt are automatically distinguished from dd and td respectively by analysing coupling constants (threshold: J = 1.0 Hz).