cid_it_tryp_pmcr.txt

MS-Clustering is designed to rapidly cluster large MS/MS datasets. The program merges similar spectr

111	0.00000000	DIFF WITH +2 INTEN C2 PAIRS
6	-1000000000.00000000	-0.01091353	-0.00579573	-0.00021766	0.00378207	0.00752134
7	0.00281263	0.00281263	-0.03192601	-0.06509163	-0.06790427	-0.04595763	0.00281263
113	0.00000000	DIFF WITH +2 INTEN H2O PAIRS
2	-1000000000.00000000	0.02590981
3	-0.01070100	-0.04052251	0.00000000
114	0.00000000	DIFF WITH +2 INTEN C2 H2O PAIRS
4	-1000000000.00000000	-0.00987158	-0.00505056	0.00958900
5	0.00000000	0.00000000	-0.08506271	-0.12198370	0.00000000
115	0.00000000	DIFF +1/-1 # PAIRS
4	-1000000000.00000000	-2.00000000	-1.00000000	1.00000000
5	0.00645676	0.00645676	0.00346758	0.00000000	0.00645676
116	0.00000000	DIFF +1/-1 # STRONG PAIRS
3	-1000000000.00000000	-2.00000000	2.00000000
4	0.00000000	0.00000000	0.02024384	0.00000000
117	0.00000000	DIFF +1/-1 # C2 PAIRS
3	-1000000000.00000000	0.00000000	1.00000000
4	0.00000000	0.00000000	0.00625237	0.00000000
119	0.00000000	DIFF +1/-1 # H2O PAIRS
5	-1000000000.00000000	-1.00000000	0.00000000	1.00000000	2.00000000
6	0.04596458	0.01423212	0.05510830	0.04087618	0.05854598	0.06488154
121	0.00000000	DIFF +1/-1 INTEN PAIRS
4	-1000000000.00000000	-0.02087591	-0.01039107	0.00247873
5	0.06732976	0.06085422	0.02719993	0.00000000	0.06732976
122	0.00000000	DIFF +1/-1 INTEN STRONG PAIRS
6	-1000000000.00000000	-0.04628948	-0.00013430	0.00000000	0.00502168	0.08289862
7	0.07507658	0.06048461	0.06962600	0.00914139	0.05366857	0.08089702	0.07507658
123	0.00000000	DIFF +1/-1 INTEN C2 PAIRS
5	-1000000000.00000000	-0.01620457	-0.01042646	0.00000000	0.01078248
6	0.06383608	0.06383608	0.00000000	0.05065282	0.05477849	0.06383608
124	0.00000000	DIFF +1/-1 INTEN STRONG C2 PAIRS
3	-1000000000.00000000	-0.00809989	0.00534779
4	0.01701551	0.01701551	0.00000000	0.01701551
125	0.00000000	DIFF +1/-1 INTEN H2O PAIRS
10	-1000000000.00000000	-0.04491272	-0.00941765	-0.00184537	0.00000000	0.00613105	0.01612767	0.02052996	0.04484234	0.08655819
11	0.10708360	0.09108119	0.12364350	0.08546664	0.03256232	0.14793925	0.17584063	0.21058731	0.23023447	0.26505630	0.24579825
126	0.00000000	DIFF +1/-1 INTEN C2 H2O PAIRS
4	-1000000000.00000000	-0.00684471	-0.00486984	-0.00123418
5	0.00980206	0.02856409	0.01246450	0.00278950	0.00000000
6
0
127
88
0	0.00000000	OFFSET FROM MEASURED M/Z
13	-1000000000.00000000	-1.65332031	-1.40332031	-1.00332642	-0.90332031	-0.55331421	-0.45333862	-0.05331421	0.04666138	0.14666748	0.19671631	0.34667969	0.69668579
14	-0.60870660	-0.60870660	-0.59144801	-0.40509222	-0.31191558	-0.28070062	0.10631242	0.23082871	0.26612919	-0.18760475	-0.38337222	-0.41725126	-0.51559408	-0.60870660
1	0.00000000	OFFSET FROM MEASURED M/Z, NUM PAIRS <=2
4	-1000000000.00000000	-1.70333862	-1.05328369	-0.50329590
5	-0.06724471	-0.06724471	-0.03692997	0.00000000	-0.06724471
3	0.00000000	OFFSET FROM MEASURED M/Z, NUM PAIRS >4
6	-1000000000.00000000	-1.60327148	-0.50332642	-0.45333862	-0.00329590	0.34667969
7	0.07543101	0.00000000	0.07579032	0.15905287	0.23923812	0.21937136	0.14358103
4	0.00000000	OFFSET FROM MEASURED M/Z, NUM STRONG PAIRS <3
8	-1000000000.00000000	-1.45330811	-1.05328369	-0.40332031	-0.00332642	0.09667969	0.14672852	0.24667358
9	-0.09291922	-0.09291922	-0.00693523	0.01395672	0.09490389	0.08593831	0.01750948	0.00891990	-0.09291922
5	0.00000000	OFFSET FROM MEASURED M/Z, NUM STRONG PAIRS >=3
4	-1000000000.00000000	-0.50332642	-0.05328369	-0.00329590
5	-0.29126668	-0.36457364	-0.33808336	0.16254997	-0.19936635
6	0.00000000	OFFSET FROM MEASURED M/Z, NUM C2 PAIRS <=2
6	-1000000000.00000000	-1.65332031	-1.15332031	-0.55331421	-0.25332642	-0.05331421
7	-0.10729339	-0.10729339	-0.08276910	-0.02833034	0.02288502	-0.12371238	-0.10729339
9	0.00000000	OFFSET FROM MEASURED M/Z, NUM STRONG C2 PAIRS <3
8	-1000000000.00000000	-1.65332031	-0.95330811	-0.55331421	-0.25332642	-0.05331421	0.04666138	0.14666748
9	-0.10769116	-0.10769116	-0.09155314	-0.02457940	0.00164007	0.00000000	0.00164007	-0.06533367	-0.10769116
15	0.00000000	# H2O PAIRS
6	-1000000000.00000000	0.00000000	1.00000000	2.00000000	3.00000000	4.00000000
7	-0.02962907	-0.18757969	-0.19299645	-0.08177030	0.05283533	0.08343032	0.17389172
16	0.00000000	# C2 H2O PAIRS
3	-1000000000.00000000	0.00000000	2.00000000
4	0.02161832	0.02161832	-0.03159018	0.02161832
17	0.00000000	INTEN PAIRS
5	-1000000000.00000000	0.00506520	0.00825078	0.01533988	0.09325363
6	-0.04123388	0.00723556	0.08805101	0.06739262	-0.07060709	-0.09718915
18	0.00000000	INTEN STRONG PAIRS
3	-1000000000.00000000	0.02085060	0.06464668
4	-0.01400511	-0.00996367	0.01398690	-0.01604755
19	0.00000000	INTEN C2 PAIRS
4	-1000000000.00000000	0.01513307	0.02947918	0.03634706
5	0.00787539	-0.00464534	0.00472282	-0.00464534	0.00787539
20	0.00000000	INTEN STRONG C2 PAIRS
3	-1000000000.00000000	0.01799357	0.02656139
4	0.00307553	0.00307553	-0.00468500	0.00307553
21	0.00000000	INTEN H2O PAIRS
4	-1000000000.00000000	0.03125819	0.05295820	0.16685468
5	0.00397211	-0.04851386	0.01655099	0.06875993	0.03518437
22	0.00000000	INTEN C2 H2O PAIRS
6	-1000000000.00000000	0.00000000	0.00936887	0.01631616	0.02509179	0.03813176
7	0.00177096	0.00177096	-0.00956762	-0.03286772	-0.04834916	0.04183537	0.00177096
25	0.00000000	AVG OFFSET TOP (STRONG 4)
3	-1000000000.00000000	0.05402756	0.16971207
4	0.07243252	0.12349330	0.12512441	0.00000000
26	0.00000000	AVG OFFSET TOP (STRONG 5)
4	-1000000000.00000000	0.09459534	0.10385742	0.14085388
5	0.00664096	0.00664096	0.00000000	0.01766395	0.00664096
34	0.00000000	WEIGHTED MEAN OFFSET PAIRS
3	-1000000000.00000000	0.01593696	0.18936412
4	-0.00351413	-0.00351413	0.01380634	-0.00351413
35	0.00000000	MEAN OFFSET STRONG PAIRS
4	-1000000000.00000000	0.23520406	0.27999878	0.35037231
5	-0.02571631	-0.03928952	0.04151888	0.02321664	-0.00106052
36	0.00000000	WEIGHTED MEAN OFFSET STRONG PAIRS
8	-1000000000.00000000	0.02068583	0.04446538	0.07788764	0.09333292	0.16835785	0.17518616	0.20748393
9	1.41158254	1.40689555	1.09946897	0.84140377	0.40902522	0.40421135	0.39991129	0.36898205	0.26175777
37	0.00000000	MEAN OFFSET C2 PAIRS
5	-1000000000.00000000	0.15949504	0.35136923	0.36128744	0.39127603
6	-0.03743398	-0.01943375	0.07919162	0.04284665	0.01724708	-0.04592737
45	0.00000000	PAIR OFFSET (STRONG 1)
8	-1000000000.00000000	0.04219055	0.11688232	0.17295837	0.18383789	0.19387817	0.21513367	0.24581909
9	-0.02479056	-0.05364883	-0.04696111	-0.06973721	-0.04024552	-0.03447727	0.03196950	0.00976941	0.00649716
46	0.00000000	PAIR OFFSET (STRONG 2)
6	-1000000000.00000000	0.02816772	0.05783081	0.07714844	0.19519043	0.24116516
7	0.02855624	0.02855624	0.02517037	0.02199913	0.04555513	0.00655712	0.02855624
47	0.00000000	PAIR OFFSET (STRONG 3)
5	-1000000000.00000000	0.03587341	0.04418945	0.08084106	0.18601990
6	0.03461731	0.03258461	0.01533606	0.00000000	0.02897734	0.03704493
48	0.00000000	PAIR OFFSET (STRONG 4)
7	-1000000000.00000000	0.00823975	0.04209900	0.14421082	0.19015503	0.21618652	0.23318481
8	0.02214501	0.02507478	0.05950483	0.02900811	0.02043050	0.00000000	0.01217541	0.01935995
49	0.00000000	PAIR OFFSET (STRONG 5)
5	-1000000000.00000000	0.02388000	0.10888672	0.11911011	0.17312622
6	0.02978055	0.04139371	0.04447513	0.02436770	0.04294970	0.01858200
50	0.00000000	C2 PAIR OFFSET (STRONG 1)
6	-1000000000.00000000	0.02110291	0.09399414	0.11584473	0.13619995	0.21182251
7	-0.03039390	-0.03039390	-0.04827233	-0.04674503	0.00912006	-0.01144084	-0.03039390
51	0.00000000	C2 PAIR OFFSET (STRONG 2)
3	-1000000000.00000000	0.01016235	0.11383057
4	0.00000000	0.00000000	-0.00154209	0.00000000
55	0.00000000	NUM STRICT 0
3	-1000000000.00000000	1.00000000	2.00000000
4	0.16009359	-0.07395233	0.05370468	0.22391320
56	0.00000000	INTEN STRICT 0
4	-1000000000.00000000	0.00455285	0.01980092	0.09608708
5	-0.01348368	-0.25883972	-0.25251771	-0.17942639	0.01739239
57	0.00000000	NUM STRICT 1
5	-1000000000.00000000	1.00000000	2.00000000	3.00000000	4.00000000
6	0.09948929	-0.27783365	-0.12414218	0.10835235	0.19885640	0.26389982
58	0.00000000	INTEN STRICT 1
8	-1000000000.00000000	0.00372288	0.01670088	0.02932815	0.03819257	0.06457887	0.08536812	0.11309075
9	-0.07547989	-0.35094694	-0.04093497	0.00286589	0.04965489	0.12363886	0.20709561	0.21220595	0.22211476
59	0.00000000	NUM STRICT 2
4	-1000000000.00000000	1.00000000	2.00000000	4.00000000
5	-0.01670882	-0.18398367	-0.10745497	0.04792778	0.18137152
60	0.00000000	INTEN STRICT 2
11	-1000000000.00000000	0.00276057	0.00794546	0.01711572	0.03092643	0.04121833	0.07358382	0.09893582	0.13393858	0.18498737	0.26886570
12	-0.04980794	-0.29141698	-0.21598571	-0.12882131	-0.05808961	-0.02056554	-0.04011426	0.09691860	0.10738111	0.12411826	0.21713109	0.26789328
62	0.00000000	INTEN C2 STRICT 0
4	-1000000000.00000000	0.00109058	0.04201202	0.06133983
5	-0.01344061	0.06643026	0.11957062	-0.07656207	-0.08285625
64	0.00000000	INTEN C2 STRICT 1
4	-1000000000.00000000	0.00000000	0.00355235	0.02790908
5	-0.05052577	-0.05052577	0.03320393	0.04933217	-0.05052577
65	0.00000000	NUM C2 STRICT 2
3	-1000000000.00000000	0.00000000	1.00000000
4	0.00705337	0.00705337	-0.00351318	0.00705337
67	0.00000000	DIFF WITH -2 # PAIRS
4	-1000000000.00000000	-3.00000000	1.00000000	2.00000000
5	0.00344105	0.00000000	0.03982388	0.02845067	0.01529254
68	0.00000000	DIFF WITH -2 # STRONG PAIRS
5	-1000000000.00000000	-4.00000000	-2.00000000	-1.00000000	1.00000000
6	0.23634611	0.12911421	0.46127857	0.33216436	0.46127857	0.42523931
70	0.00000000	DIFF WITH -2 # STRONG C2 PAIRS
4	-1000000000.00000000	-1.00000000	0.00000000	1.00000000
5	0.00194038	0.00000000	0.01488387	0.01311541	0.01150996
71	0.00000000	DIFF WITH -2 # H2O PAIRS
6	-1000000000.00000000	-4.00000000	-3.00000000	0.00000000	1.00000000	3.00000000
7	0.10173690	0.00000000	0.12371328	0.26925413	0.24417382	0.23141985	0.18384897
72	0.00000000	DIFF WITH -2 # C2 H2O PAIRS
3	-1000000000.00000000	-2.00000000	-1.00000000
4	0.00805209	0.00805209	0.00000000	0.00805209
73	0.00000000	DIFF WITH -2 INTEN PAIRS
9	-1000000000.00000000	-0.03328316	-0.00011406	0.00022056	0.00596009	0.02748520	0.06317330	0.09830552	0.16625400
10	0.38873818	0.24893716	0.31304021	0.25663766	0.08977746	0.35788879	0.46685559	0.44846060	0.42726198	0.45293640
74	0.00000000	DIFF WITH -2 INTEN STRONG PAIRS
6	-1000000000.00000000	-0.14978895	0.00000000	0.03989988	0.06152832	0.16404215
7	0.14172446	0.10028381	0.34646689	0.24005774	0.27397937	0.15771105	0.21308354
75	0.00000000	DIFF WITH -2 INTEN C2 PAIRS
9	-1000000000.00000000	-0.02895483	-0.02051471	0.00000000	0.00783260	0.01309342	0.03621294	0.04920616	0.09489049
10	0.12742542	0.10968379	0.09524057	0.08422170	0.10196333	0.02442780	0.01774163	0.12602126	0.12832388	0.14377858
76	0.00000000	DIFF WITH -2 INTEN STRONG C2 PAIRS
8	-1000000000.00000000	-0.09295645	-0.05762890	-0.04021754	-0.02235950	-0.00801778	0.00000000	0.02684237
9	0.19772853	0.17789262	0.22547311	0.11732159	0.20621538	0.13647428	0.21367144	0.24530902	0.19772853
77	0.00000000	DIFF WITH -2 INTEN H2O PAIRS
15	-1000000000.00000000	-0.34943309	-0.03787100	-0.02159352	-0.01053108	-0.00225970	0.00608522	0.02332353	0.03620889	0.07369037	0.09994455	0.13281147	0.17666401	0.23587586	0.31952786
16	0.42018377	0.38578770	0.38259510	0.42519089	0.18308516	0.38769994	0.32011981	0.46545645	0.50118004	0.43373875	0.45388887	0.43856591	0.42915398	0.43144652	0.44433918	0.49817128
78	0.00000000	DIFF WITH -2 INTEN C2 H2O PAIRS
13	-1000000000.00000000	-0.06960846	-0.03377394	-0.02423976	-0.01716750	-0.00624767	-0.00011828	0.00000000	0.00658529	0.01654497	0.02287560	0.03086861	0.05638605
14	0.11451336	0.10912250	0.08224036	0.08071319	0.12374117	0.06571780	0.09349410	0.09839239	0.08769960	0.07570257	0.08076850	0.11189429	0.12201842	0.12374117
80	0.00000000	DIFF WITH -1 # STRONG PAIRS
4	-1000000000.00000000	-3.00000000	-1.00000000	2.00000000
5	0.05885490	0.01727965	0.00000000	0.15182951	0.11213986
83	0.00000000	DIFF WITH -1 # H2O PAIRS
4	-1000000000.00000000	-3.00000000	0.00000000	1.00000000
5	0.05582974	0.00158748	0.00000000	0.05424226	0.05582974
84	0.00000000	DIFF WITH -1 # C2 H2O PAIRS
4	-1000000000.00000000	-2.00000000	-1.00000000	0.00000000
5	0.00000000	0.00000000	0.00336165	0.00493170	0.00000000
85	0.00000000	DIFF WITH -1 INTEN PAIRS
4	-1000000000.00000000	-0.45810875	-0.19490480	-0.11901753
5	0.14317060	0.06533549	0.00000000	0.20905040	0.22590772
86	0.00000000	DIFF WITH -1 INTEN STRONG PAIRS
4	-1000000000.00000000	-0.11751802	-0.04590122	-0.00619834
5	0.14821073	0.00000000	0.20004288	0.22841843	0.25101566
87	0.00000000	DIFF WITH -1 INTEN C2 PAIRS
5	-1000000000.00000000	-0.06349923	0.00000000	0.03452822	0.09241384
6	0.06654194	0.00000000	0.02305904	0.03318408	0.05027631	0.11592922
88	0.00000000	DIFF WITH -1 INTEN STRONG C2 PAIRS
4	-1000000000.00000000	-0.10288968	0.00537340	0.03410490
5	0.03401271	0.01304212	0.01150369	0.00000000	0.04099430