fixed airpls baseline correction

ludwigc · Sep 29, 2023 · 445cb47 · 445cb47
1 parent 116b085
commit 445cb47
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Showing 2 changed files with 6 additions and 2 deletions.
diff --git a/metabolabpy/nmr/acqPars.py b/metabolabpy/nmr/acqPars.py
@@ -193,7 +193,11 @@ def parse_reg_ex(self):
         except:
             pass
 
-        self.temperature = float(self.reg_ex.temperature.findall(self.acqus_text)[0])
+        try:
+            self.temperature = float(self.reg_ex.temperature.findall(self.acqus_text)[0])
+        except:
+            self.temperature = 300
+
         dd = self.reg_ex.cnst.search(self.acqus_text)
         dd = self.acqus_text[dd.span()[0]:]
         dd = dd[dd.find('\n') + 1:]

diff --git a/metabolabpy/nmr/nmrData.py b/metabolabpy/nmr/nmrData.py
@@ -343,7 +343,7 @@ def autobaseline1d(self, lam=1e6, alg='rolling_ball', max_iter=50, alpha=0.1, be
         if alg == 'irsqr':
             baseline_fitter = Baseline(spc, check_finite=False)
             baseline, params = baseline_fitter.irsqr(spc, lam=lam, quantile=quantile) # poly_order=poly_order, method='imodpoly')
-        if alg == 'irsqr':
+        if alg == 'airpls':
             baseline_fitter = Baseline(spc, check_finite=False)
             baseline, params = baseline_fitter.airpls(spc, 1e5)  # poly_order=poly_order, method='imodpoly')
             #baseline = airpls(spc, lam=lam, max_iter=max_iter)