From 51e7ac342af3fbed1df8d2b26a784c2872cb8de1 Mon Sep 17 00:00:00 2001 From: Lan Le Date: Mon, 2 Oct 2023 11:52:26 +0200 Subject: [PATCH] feat: add c6d5cl --- chem_spectra/lib/converter/share.py | 14 +++++++------- 1 file changed, 7 insertions(+), 7 deletions(-) diff --git a/chem_spectra/lib/converter/share.py b/chem_spectra/lib/converter/share.py index 2c34f7fd..4db1001e 100644 --- a/chem_spectra/lib/converter/share.py +++ b/chem_spectra/lib/converter/share.py @@ -97,46 +97,46 @@ def parse_solvent(base): if base.ncl == '13C': if 'acetone' in orig_solv: base.dic['$CSSOLVENTNAME'] = ['Acetone-d6 (sep)'] - base.dic['$CSSOLVENTVALUE'] = ['29.920'] + base.dic['$CSSOLVENTVALUE'] = ['29.640'] base.dic['$CSSOLVENTX'] = ['0'] base.solv_peaks = [(27.0, 33.0), (203.7, 209.7)] elif 'dmso' in orig_solv: - peak = 39.51 + peak = 39.52 delta = 3 base.dic['$CSSOLVENTNAME'] = ['DMSO-d6'] base.dic['$CSSOLVENTVALUE'] = [str(peak)] base.dic['$CSSOLVENTX'] = ['0'] base.solv_peaks = [(peak - delta, peak + delta)] elif 'methanol-d4' in orig_solv or 'meod' in orig_solv: - peak = 49.15 + peak = 49.00 delta = 5 base.dic['$CSSOLVENTNAME'] = ['Methanol-d4 (sep)'] base.dic['$CSSOLVENTVALUE'] = [str(peak)] base.dic['$CSSOLVENTX'] = ['0'] base.solv_peaks = [(peak - delta, peak + delta)] elif 'dichloromethane-d2' in orig_solv: - peak = 54.0 + peak = 53.84 delta = 3 base.dic['$CSSOLVENTNAME'] = ['Dichloromethane-d2 (quin)'] base.dic['$CSSOLVENTVALUE'] = [str(peak)] base.dic['$CSSOLVENTX'] = ['0'] base.solv_peaks = [(peak - delta, peak + delta)] elif 'acetonitrile-d3' in orig_solv: - peak = 1.39 + peak = 1.32 delta = 3 base.dic['$CSSOLVENTNAME'] = ['Acetonitrile-d3 (sep)'] base.dic['$CSSOLVENTVALUE'] = [str(peak)] base.dic['$CSSOLVENTX'] = ['0'] base.solv_peaks = [(peak - delta, peak + delta)] elif 'benzene' in orig_solv: - peak = 128.39 + peak = 128.06 delta = 3 base.dic['$CSSOLVENTNAME'] = ['Benzene (t)'] base.dic['$CSSOLVENTVALUE'] = [str(peak)] base.dic['$CSSOLVENTX'] = ['0'] base.solv_peaks = [(peak - delta, peak + delta)] elif 'chloroform-d' in orig_solv or 'cdcl3' in orig_solv: - peak = 77.0 + peak = 77.16 delta = 3 base.dic['$CSSOLVENTNAME'] = ['Chloroform-d (t)'] base.dic['$CSSOLVENTVALUE'] = [str(peak)]