Variable Importance Projections (VIP) MS MS Comparison - hisl6802/ClusteringToolbox GitHub Wiki

VIP (MS/MS)

Understanding the mz values from untargeted metabolomics (MS), that show up in a pooled sample for "targeted" metabolomics (MS/MS) provides insights into potential biomarkers of disease. This functionality aims to streamline analysis by matching large VIP scores (>~1.5) to metabolites detected through MS/MS.

VIP Input

m.z	comparison
60.08	25, 26, 31
60.08	29
60.08	20,22
70.06	22

Progenesis input

Compound	Compound ID	Description	Accepted?	Adducts	Formula	Score	Fragmentation Score	Mass Error (ppm)	Isotope Similarity	Theoretical Isotope Distribution	Link	Neutral mass (Da)	m/z	Charge	Retention time (min)	Not fragmented	Not identified
0.67_661.4656m/z	HMDB29962	Annoglaucin		## M+Na	C37H66O8	35.8	12	0.88495399	68.0180873	100 - 41.1 - 9	http://nonlinear.com/redit		661.465555	1	0.67131667
0.72_188.1198n	HMDB37292	2-Butyl-3-phenyl-2-propen-1-al		M+H, M+Na	C13H16O	40.1	12	-1.5186833	90.45500042	100 - 14.3 - 1.15	http://nonlinear.com/redirect/outbound?p=hmdb&param=HMDB37292	188.1198294	211.1090501	1	0.717216667
...	...	...		...	...	...	...	...	...	...	...	...	...	...	...

Output

Query	Compound ID	Description	Accepted?	Adducts	Formula	Score	Fragmentation Score	Mass Error (ppm)	Isotope Similarity	Theoretical Isotope Distribution	Link	Neutral mass (Da)	m/z	Charge	Retention time (min)	Comparison
115.0866	HMDB0000323_c_ms_1153	3-Amino-2-piperidone		M+H	C5H10N2O	41.4	17.1	6.295441069	97.18920992	100 - 6.29 - 0.373			115.0873076	1	3.765666667	21
116.0706	HMDB0000162_c_ms_1027	L-Proline		M+H	C5H9NO2	40.8	16.5	9.144823486	97.55724834	100 - 5.95 - 0.558			116.0716572	1	3.5366	18
...	...	...	...	...	...	...	...	...	...	...	...	...	...	...	...	...