diff --git a/src/aitomic/_internal/bruker.py b/src/aitomic/_internal/bruker.py index 73049d5..2309329 100644 --- a/src/aitomic/_internal/bruker.py +++ b/src/aitomic/_internal/bruker.py @@ -35,10 +35,11 @@ def nmr_peaks_df_1d( spectra = [] for binary_file in tmp.glob("**/1r"): spectrum_dir = binary_file.parent + spectrum_label = str(spectrum_dir.relative_to(tmp)) for peak in _pick_peaks(spectrum_dir, peak_threshold): ppms.append(peak.ppm) volumes.append(peak.volume) - spectra.append(spectrum_dir.name) + spectra.append(spectrum_label) return pl.DataFrame( { "spectrum": spectra,