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* Add "positive" flag for correlation analysis and update pandas data fra… (#15) * Add check box to GUI for "filtering" positive correlations * Update CLI for neutral losses * Update GitHub actions and configs (#17) * Update README.rst (Minor) --------- Co-authored-by: Wanchang Lin <wanchang_lin@outlook.com>
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__author__ = 'r.j.weber@bham.ac.uk' | ||
__credits__ = 'r.j.weber@bham.ac.uk' | ||
__version__ = '1.1.0' | ||
__license__ = 'GPLv3' | ||
__version__ = '1.2.0' | ||
__license__ = 'GPLv3' |
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label exact_mass charge ion_mode[M+H]+ 1.007276 1 pos[M+Na]+ 22.989221 1 pos[M+K]+ 38.963158 1 pos[M-H]- -1.007276 1 neg[M+Cl]- 34.969401 1 neg[M+Na-2H]- 20.974668 1 neg[M+K-2H]- 36.948605 1 neg[M+Hac-H]- 59.013853 1 neg | ||
label exact_mass charge ion_mode | ||
[M+H]+ 1.007276 1 pos | ||
[M+Na]+ 22.989221 1 pos | ||
[M+K]+ 38.963158 1 pos | ||
[M-H]- -1.007276 1 neg | ||
[M+Cl]- 34.969401 1 neg | ||
[M+Na-2H]- 20.974668 1 neg | ||
[M+K-2H]- 36.948605 1 neg | ||
[M+Hac-H]- 59.013853 1 neg |
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label_x label_y mass_difference abundance_x abundance_y ion_mode chargeC (13C) 1.003355 98.93 1.07 both 1C (13C) 0.5016775 98.93 1.07 both 2S (34S) 1.995796 94.99 4.25 both 1K (41K) 1.998119 93.25 6.73 pos 1Cl (37Cl) 1.99705 75.76 24.24 neg 1 | ||
label_x label_y mass_difference abundance_x abundance_y ion_mode charge | ||
C (13C) 1.003355 98.93 1.07 both 1 | ||
C (13C) 0.5016775 98.93 1.07 both 2 | ||
S (34S) 1.995796 94.99 4.25 both 1 | ||
K (41K) 1.998119 93.25 6.73 pos 1 | ||
Cl (37Cl) 1.99705 75.76 24.24 neg 1 |
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label exact_mass charge ion_mode[M+H]+ 1.007276 1 pos[M+Na]+ 22.989221 1 pos[M+2H]2+ 1.007276 2 pos[M+H+Na]2+ 11.9982485 2 pos | ||
label exact_mass charge ion_mode | ||
[M+H]+ 1.007276 1 pos | ||
[M+Na]+ 22.989221 1 pos | ||
[M+2H]2+ 1.007276 2 pos | ||
[M+H+Na]2+ 11.9982485 2 pos |
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label mass_differenceH2O 18.010565CO 27.994915 | ||
label mass_difference | ||
H2O 18.010565 | ||
CO 27.994915 |
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