alpha pinene example data was wrong

Author: ZocoLini

example-files/alpha_pinene_paper_data.txt

@@ -1,10 +1,10 @@
 9 6
-0     1.409e-01  3.034e-02   1.409e-01   3.034e-02  3.252e-02
-1230  3.441e+00  6.992e-02   3.441e+00   6.992e-02  4.046e-01
-3060  5.622e+00  1.027e-01   5.622e+00   1.027e-01  3.011e+00
-4920  5.316e+00  5.430e-01   5.316e+00   5.430e-01  4.136e+00
-7800  6.977e+00  5.887e-01   6.977e+00   5.887e-01  9.308e+00
-10680  7.298e+00  9.356e-01  7.298e+00   9.356e-01   1.277e+01
-15030  5.795e+00  1.468e+00  5.795e+00   1.468e+00   1.797e+01
-22620  5.169e+00  1.443e+00  5.169e+00   1.443e+00   2.250e+01
-36420 4.175e+00  4.301e+00   4.175e+00   4.301e+00  2.232e+01
+0     1.054e+02  2.769e-01  1.409e-01   3.034e-02  3.252e-02
+1230  1.063e+02  5.842e+00  3.441e+00   6.992e-02  4.046e-01
+3060  5.875e+01  2.101e+01  5.622e+00   1.027e-01  3.011e+00
+4920  7.023e+01  2.542e+01  5.316e+00   5.430e-01  4.136e+00
+7800  5.161e+01  3.314e+01  6.977e+00   5.887e-01  9.308e+00
+10680 3.350e+01  4.389e+01  7.298e+00   9.356e-01   1.277e+01
+15030 2.510e+01  4.814e+01  5.795e+00   1.468e+00   1.797e+01
+22620 1.388e+01  5.705e+01  5.169e+00   1.443e+00   2.250e+01
+36420 5.688e+00  7.378e+01  4.175e+00   4.301e+00  2.232e+01

tests/data/alpha_pinene_paper_data.txt

@@ -1,23 +1,10 @@
 9 6
-0     1.409e-01  3.034e-02   1.409e-01   3.034e-02  3.252e-02
-1230  3.441e+00  6.992e-02   3.441e+00   6.992e-02  4.046e-01
-3060  5.622e+00  1.027e-01   5.622e+00   1.027e-01  3.011e+00
-4920  5.316e+00  5.430e-01   5.316e+00   5.430e-01  4.136e+00
-7800  6.977e+00  5.887e-01   6.977e+00   5.887e-01  9.308e+00
-10680  7.298e+00  9.356e-01  7.298e+00   9.356e-01   1.277e+01
-15030  5.795e+00  1.468e+00  5.795e+00   1.468e+00   1.797e+01
-22620  5.169e+00  1.443e+00  5.169e+00   1.443e+00   2.250e+01
-36420 4.175e+00  4.301e+00   4.175e+00   4.301e+00  2.232e+01
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+0     1.054e+02  2.769e-01  1.409e-01   3.034e-02  3.252e-02
+1230  1.063e+02  5.842e+00  3.441e+00   6.992e-02  4.046e-01
+3060  5.875e+01  2.101e+01  5.622e+00   1.027e-01  3.011e+00
+4920  7.023e+01  2.542e+01  5.316e+00   5.430e-01  4.136e+00
+7800  5.161e+01  3.314e+01  6.977e+00   5.887e-01  9.308e+00
+10680 3.350e+01  4.389e+01  7.298e+00   9.356e-01   1.277e+01
+15030 2.510e+01  4.814e+01  5.795e+00   1.468e+00   1.797e+01
+22620 1.388e+01  5.705e+01  5.169e+00   1.443e+00   2.250e+01
+36420 5.688e+00  7.378e+01  4.175e+00   4.301e+00  2.232e+01