	NAMES		RETENTION INFOS		DISTANCE SCORES					IDs
N° Spectres	Spectrum	Analyte	Retention Index	RI Discrepancy	Dot product	Euclidean	Jaccard	Hamming	s12 Gower-Legendre	Spectrum id	Metabolite id	Analyte id
N° Spectre	Spectrum	Analyte	Retention Index	RI Discrepancy	Dot product	Euclidean	Jaccard	Hamming	s12 Gower-Legendre	Spectrum id	Metabolite id	Analyte id
1	Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-12]	Glucose (1MEOX) (5TMS) BP	1899.05493	1.054953	0.486183	0.087158	0.851562	109	0.784043	833ab58c-a8fa-4389-8b42-95e618cafb91	68513255-fc44-4041-bc4b-4fd2fae7541d	0a2b3536-2245-4c0e-bdbc-495766eeec67
1	Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--6]	Galactose (1MEOX) (5TMS) BP	1902.42212	4.422119	0.487546	0.086942	0.852713	110	0.784997	6e056b61-4da9-46e3-970b-680a22e4afd0	dd3ea070-54a6-4ea7-b99b-a6e975fdd204	1c3ad0aa-ee78-4542-93b3-aa9fdf07add1
1	Idose (1MEOX) (5TMS) BP [A191005-ambient-na-1]	Idose (1MEOX) (5TMS) BP	1897.25439	0.745605469	0.490155	0.086178	0.856061	113	0.787786	d00de57d-6fab-49d0-9aee-25e259da9180	ab025068-f464-4bc6-9c92-994c29387db2	6f4e926f-d7ef-47b6-a52c-91ff88ca567a
1	Allantoin (5TMS) [A188009-ambient-na-5]	Allantoin (5TMS)	1896.99829	1.001709	0.491457	0.094101	0.855856	95	0.804233	817f2a03-9df5-46e3-973c-b2a9675109cf	a999f0d6-0285-41d9-a6ba-b705987b663c	65bb54d2-6bf7-4a53-aa22-8abf71240005
1	Glucose, U-13C- (1MEOX) (5TMS) BP [A191001-13C-na-2]	Glucose, U-13C- (1MEOX) (5TMS) BP	1901.63	3.63	0.497227	0.091034	0.850000	102	0.788322	27d4dcdd-d351-4976-8ef9-76a0cc53f631	441faccb-2631-4e7d-b6ca-99437265ccb8	96441b61-2891-4e81-93dc-d0fc0ad175d4
2	no results
3	Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-12]	Glucose (1MEOX) (5TMS) BP	1899.05493	1.054953	0.487052	0.086898	0.860465	111	0.796870	833ab58c-a8fa-4389-8b42-95e618cafb91	68513255-fc44-4041-bc4b-4fd2fae7541d	0a2b3536-2245-4c0e-bdbc-495766eeec67
3	Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--6]	Galactose (1MEOX) (5TMS) BP	1902.42212	4.422119	0.488362	0.086679	0.861538	112	0.797759	6e056b61-4da9-46e3-970b-680a22e4afd0	dd3ea070-54a6-4ea7-b99b-a6e975fdd204	1c3ad0aa-ee78-4542-93b3-aa9fdf07add1
3	Idose (1MEOX) (5TMS) BP [A191005-ambient-na-1]	Idose (1MEOX) (5TMS) BP	1897.25439	0.745605469	0.491138	0.085939	0.864662	115	0.800359	d00de57d-6fab-49d0-9aee-25e259da9180	ab025068-f464-4bc6-9c92-994c29387db2	6f4e926f-d7ef-47b6-a52c-91ff88ca567a
3	Allantoin (5TMS) [A188009-ambient-na-5]	Allantoin (5TMS)	1896.99829	1.001709	0.491888	0.093722	0.866071	97	0.817843	817f2a03-9df5-46e3-973c-b2a9675109cf	a999f0d6-0285-41d9-a6ba-b705987b663c	65bb54d2-6bf7-4a53-aa22-8abf71240005
3	Glucose, U-13C- (1MEOX) (5TMS) BP [A191001-13C-na-2]	Glucose, U-13C- (1MEOX) (5TMS) BP	1901.63	3.63	0.498281	0.090753	0.859504	104	0.801549	27d4dcdd-d351-4976-8ef9-76a0cc53f631	441faccb-2631-4e7d-b6ca-99437265ccb8	96441b61-2891-4e81-93dc-d0fc0ad175d4
4	no results

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Distances scores

S12Gower-Legendre Distance	The distance measure S12GowLeg = sqrt(1 - s12) is derived from the S12 coefficient of Gower & Legendre defined as s12 = a / sqrt((a + b)(a + c)), with "a" representing the number of positions at which both spectra are in "on-state" and "b" respectively "c" representing the number of positions at which only the query spectrum or the hit spectrum are in "on-state".
Hamming Distance	In information theory, the Hamming distance between two strings of equal length is the number of positions for which the corresponding symbols are different. Put another way, it measures the minimum number of substitutions required to change one into the other, or the number of errors that transformed one string into the other.
Jaccard Distance	Number of matches (a mass with appropriate intensity in both spectra) divided by the sum of matches and mismatches (a mass where only one of both spectra has a intensity). The jaccard distance is a binary distance.
Dotproduct Distance	The Dotproduct distance is summing the multiplied intensities over all matching peaks within both spectra. Here, to satisfy the conditions of a metric I) non-negativity, II) identity of indiscernibles, III) symmetry and IV) subadditivity / triangle inequality, we use 1-Dotproduct. Both spectra are normalised prior to the spectral vector norm in that way, that the absolute value of the squared intensities is equal to 1.
Euclidean Distance	The Euclid is the square root of the sum of the squared differences over all matching peaks.