From 8898a25e30ab8348ef30c718443d5f4a75c8567b Mon Sep 17 00:00:00 2001 From: Lan Le Date: Mon, 2 Oct 2023 11:02:56 +0200 Subject: [PATCH] feat: change value for deuterium oxide --- chem_spectra/lib/converter/share.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/chem_spectra/lib/converter/share.py b/chem_spectra/lib/converter/share.py index a2950d25..2c34f7fd 100644 --- a/chem_spectra/lib/converter/share.py +++ b/chem_spectra/lib/converter/share.py @@ -165,9 +165,9 @@ def parse_solvent(base): base.dic['$CSSOLVENTX'] = ['0'] base.solv_peaks = [(peak - delta, peak + delta)] elif 'deuterium' in orig_solv: - peak = 4.75 + peak = 4.79 delta = 0.01 - base.dic['$CSSOLVENTNAME'] = ['Deuterium oxide (s)'] + base.dic['$CSSOLVENTNAME'] = ['D2O (s)'] base.dic['$CSSOLVENTVALUE'] = [str(peak)] base.dic['$CSSOLVENTX'] = ['0'] base.solv_peaks = [(peak - delta, peak + delta)]