From 3fe2d27b927ed363e9d3e52e5cb1a1fad5331e43 Mon Sep 17 00:00:00 2001 From: RobbinBouwmeester Date: Mon, 18 May 2020 12:05:51 +0200 Subject: [PATCH] Sorting on predicted retention time for calibration Big thank you to @courcelm for figuring this one out! --- deeplc/deeplc.py | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/deeplc/deeplc.py b/deeplc/deeplc.py index 0ef67df..bda7772 100644 --- a/deeplc/deeplc.py +++ b/deeplc/deeplc.py @@ -658,7 +658,7 @@ def calibrate_preds_func(self, # sort two lists, predicted and observed based on measured tr tr_sort = [(mtr, ptr) for mtr, ptr in sorted( - zip(measured_tr, predicted_tr), key=lambda pair: pair[0])] + zip(measured_tr, predicted_tr), key=lambda pair: pair[1])] measured_tr = np.array([mtr for mtr, ptr in tr_sort]) predicted_tr = np.array([ptr for mtr, ptr in tr_sort]) @@ -732,7 +732,6 @@ def calibrate_preds_func(self, if v > calibrate_max: calibrate_max = v calibrate_dict[str(round(v, self.bin_dist))] = [slope, intercept] - print(v) return calibrate_min, calibrate_max, calibrate_dict