cid_it_tryp_pmcr.txt

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

4	0.00000000	0.00000000	-0.00775472	0.00000000
110	0.00000000	DIFF WITH +2 INTEN STRONG PAIRS
6	-1000000000.00000000	-0.15627378	-0.01908746	-0.01267704	-0.00624170	0.01482923
7	0.00000000	0.00000000	-0.00778395	-0.02217606	-0.03100528	-0.04331458	0.00000000
111	0.00000000	DIFF WITH +2 INTEN C2 PAIRS
4	-1000000000.00000000	-0.01466078	-0.00927948	0.00919306
5	-0.00702148	-0.01293109	-0.01721990	-0.05598005	0.00000000
113	0.00000000	DIFF WITH +2 INTEN H2O PAIRS
5	-1000000000.00000000	-0.02311648	0.00045729	0.00629714	0.02410037
6	-0.05331970	-0.08470224	-0.17535785	-0.08648994	-0.06684770	0.00000000
115	0.00000000	DIFF +1/-1 # PAIRS
3	-1000000000.00000000	-1.00000000	0.00000000
4	0.06637676	0.06637676	0.00000000	0.07008306
116	0.00000000	DIFF +1/-1 # STRONG PAIRS
3	-1000000000.00000000	-2.00000000	2.00000000
4	0.00000000	0.00000000	0.01834921	0.00000000
117	0.00000000	DIFF +1/-1 # C2 PAIRS
2	-1000000000.00000000	0.00000000
3	0.00412306	0.01805332	0.00000000
120	0.00000000	DIFF +1/-1 # C2 H2O PAIRS
2	-1000000000.00000000	0.00000000
3	0.01757101	0.03505553	0.00000000
121	0.00000000	DIFF +1/-1 INTEN PAIRS
7	-1000000000.00000000	-0.09451577	-0.01853705	-0.00812517	0.01496477	0.06003526	0.09224079
8	0.02423788	0.01148252	0.04194150	0.08648675	0.07500422	0.12129491	0.11141033	0.03358612
122	0.00000000	DIFF +1/-1 INTEN STRONG PAIRS
6	-1000000000.00000000	-0.09196433	-0.04374981	0.01845836	0.03828920	0.05785993
7	0.00000000	0.00000000	0.03459528	0.07946486	0.08194999	0.03554728	0.00000000
123	0.00000000	DIFF +1/-1 INTEN C2 PAIRS
5	-1000000000.00000000	-0.00906151	-0.00621519	0.00420411	0.00921411
6	0.00772513	0.00772513	0.01534349	0.00761836	0.01534349	0.00772513
124	0.00000000	DIFF +1/-1 INTEN STRONG C2 PAIRS
2	-1000000000.00000000	-0.00681081
3	0.00248551	0.00248551	0.00000000
125	0.00000000	DIFF +1/-1 INTEN H2O PAIRS
13	-1000000000.00000000	-0.08761968	-0.04418926	-0.00764722	-0.00236775	0.00000000	0.00124371	0.01000964	0.01396760	0.02496766	0.03321511	0.06298943	0.09158117
14	0.33275982	0.24121252	0.38438312	0.43144029	0.34426431	0.17657053	0.33025957	0.36790974	0.40204980	0.45147247	0.45687441	0.46116723	0.44379959	0.42582319
126	0.00000000	DIFF +1/-1 INTEN C2 H2O PAIRS
3	-1000000000.00000000	-0.00344174	0.00806587
4	0.00000000	0.00000000	0.01696661	0.00000000
0
127
68
0	0.00000000	OFFSET FROM MEASURED M/Z
10	-1000000000.00000000	-2.70922852	-2.40930176	-1.40930176	-0.90930176	-0.70922852	-0.60925293	-0.10925293	0.29077148	0.49072266
11	-0.12881204	-0.17240024	0.10931281	0.28859062	0.30277781	0.14461111	0.14004913	0.04957298	0.08994897	-0.08932884	-0.10496069
1	0.00000000	OFFSET FROM MEASURED M/Z, NUM PAIRS <=2
13	-1000000000.00000000	-2.80932617	-2.40930176	-1.90930176	-1.80932617	-1.10925293	-0.90930176	-0.70922852	-0.60925293	-0.30932617	-0.20922852	0.09069824	0.79077148
14	-0.40790300	-0.40790300	-0.33046786	-0.09766616	-0.23891097	-0.26040574	-0.20124709	-0.28065336	-0.59958784	-0.61215056	-0.04361891	0.12525632	-0.42302352	-0.40790300
2	0.00000000	OFFSET FROM MEASURED M/Z, NUM PAIRS <=4
4	-1000000000.00000000	-1.50927734	-0.30932617	0.19067383
5	-0.04849801	-0.04849801	-0.00909880	0.03330236	-0.04849801
3	0.00000000	OFFSET FROM MEASURED M/Z, NUM PAIRS >4
4	-1000000000.00000000	-1.10925293	-0.20922852	0.19067383
5	-0.00905465	-0.00905465	0.17195524	0.24332298	-0.00905465
4	0.00000000	OFFSET FROM MEASURED M/Z, NUM STRONG PAIRS <3
10	-1000000000.00000000	-2.40930176	-1.90930176	-1.30932617	-0.90930176	-0.70922852	-0.50927734	-0.10925293	0.39074707	0.49072266
11	-0.72816466	-0.75524079	-0.39865013	-0.51350073	-0.08337379	-0.23887335	-0.37583090	-0.33146183	-0.25815611	-0.53278349	-0.65045827
5	0.00000000	OFFSET FROM MEASURED M/Z, NUM STRONG PAIRS >=3
6	-1000000000.00000000	-1.20922852	-0.90930176	-0.70922852	-0.20922852	0.09069824
7	-0.08548261	-0.08548261	-0.08259820	-0.13699780	-0.22047276	-0.00288441	-0.08548261
6	0.00000000	OFFSET FROM MEASURED M/Z, NUM C2 PAIRS <=2
17	-1000000000.00000000	-2.70922852	-2.40930176	-2.10925293	-1.90930176	-1.80932617	-1.20922852	-1.00927734	-0.90930176	-0.70922852	-0.60925293	-0.40930176	-0.30932617	-0.10925293	0.29077148	0.49072266	0.99072266
18	-0.24526111	-0.32339665	0.62205436	0.69034969	0.68746429	0.46601841	0.08127831	0.23460149	0.30428584	0.27292931	0.05415924	-0.16731816	0.08546367	0.19434426	0.26031610	0.01924708	-0.04303132	-0.16713515
9	0.00000000	OFFSET FROM MEASURED M/Z, NUM STRONG C2 PAIRS <3
15	-1000000000.00000000	-2.70922852	-2.40930176	-1.90930176	-1.40930176	-1.20922852	-0.90930176	-0.70922852	-0.40930176	-0.30932617	-0.10925293	0.09069824	0.29077148	0.49072266	0.99072266
16	-1.06501936	-1.20519630	-1.10445452	-0.80617240	-0.87713009	-0.66810577	-0.27842330	-0.29919653	-0.33274505	-0.23199106	-0.19454874	-0.05188455	-0.06742908	-0.61999566	-0.91991508	-0.93614432
12	0.00000000	# STRONG PAIRS
3	-1000000000.00000000	1.00000000	2.00000000
4	-0.02449453	-0.02449453	0.01247620	-0.02449453
15	0.00000000	# H2O PAIRS
5	-1000000000.00000000	0.00000000	1.00000000	2.00000000	3.00000000
6	-0.11262188	-0.15062257	-0.11231316	0.02711365	0.16845710	0.31809947
17	0.00000000	INTEN PAIRS
4	-1000000000.00000000	0.00537101	0.05044258	0.06927069
5	-0.03485214	-0.03485214	0.02913997	-0.00687004	-0.03485214
18	0.00000000	INTEN STRONG PAIRS
3	-1000000000.00000000	0.01299701	0.06176045
4	-0.00579541	-0.00579541	0.00000000	-0.00579541
21	0.00000000	INTEN H2O PAIRS
8	-1000000000.00000000	0.00000000	0.00588170	0.01159865	0.01376573	0.02656727	0.03789871	0.07757151
9	-0.03675606	-0.17321703	-0.12507323	-0.11234272	-0.08773835	-0.03019513	0.00973183	0.07550758	0.08814571
23	0.00000000	AVG OFFSET TOP (STRONG 2)
3	-1000000000.00000000	0.06314087	0.17306519
4	-0.01434990	0.02662971	0.03276735	-0.03946917
34	0.00000000	WEIGHTED MEAN OFFSET PAIRS
7	-1000000000.00000000	0.02210345	0.06013997	0.08477104	0.18919881	0.20022075	0.20562744
8	-0.04213721	-0.04213721	-0.05586772	0.00505941	0.02180838	0.00354646	-0.03038249	-0.04213721
35	0.00000000	MEAN OFFSET STRONG PAIRS
6	-1000000000.00000000	0.23335774	0.27966309	0.33825684	0.36372885	0.41392007
7	0.01343307	0.01343307	-0.00168496	-0.00503436	-0.01875786	-0.00654827	0.01343307
45	0.00000000	PAIR OFFSET (STRONG 1)
11	-1000000000.00000000	0.01031494	0.02111816	0.04119873	0.06268311	0.08380127	0.14874268	0.17980957	0.20123291	0.21130371	0.22216797
12	0.11242913	0.15857246	0.11493186	0.12137523	0.13317337	0.14185942	0.15857246	0.13929034	0.11693765	0.07389628	0.04674255	0.11242913
46	0.00000000	PAIR OFFSET (STRONG 2)
7	-1000000000.00000000	0.05895996	0.07977295	0.11120605	0.12121582	0.16473389	0.21923828
8	0.06120512	0.06437448	0.03062241	0.02785090	0.04599423	0.06437448	0.03652358	0.06120512
50	0.00000000	C2 PAIR OFFSET (STRONG 1)
3	-1000000000.00000000	0.07379150	0.20031738
4	0.00000000	0.00000000	-0.02064263	0.00000000
56	0.00000000	INTEN STRICT 0
5	-1000000000.00000000	0.01330339	0.01873983	0.02269561	0.03428381
6	0.06374413	-0.05250888	-0.02142954	0.03417147	0.04232756	0.10759003
57	0.00000000	NUM STRICT 1
4	-1000000000.00000000	1.00000000	2.00000000	3.00000000
5	-0.03928269	-0.21885901	-0.03427325	0.05693424	0.27038203
58	0.00000000	INTEN STRICT 1
4	-1000000000.00000000	0.00243746	0.01535928	0.02465350
5	0.06849732	-0.05391576	0.07784686	0.06237549	0.09336525
59	0.00000000	NUM STRICT 2
4	-1000000000.00000000	0.00000000	1.00000000	3.00000000
5	-0.02618326	-0.05665308	-0.03747933	-0.00644333	0.02922845
60	0.00000000	INTEN STRICT 2
5	-1000000000.00000000	0.01038891	0.01330425	0.01663489	0.02111756
6	0.01687083	-0.05757882	-0.02542836	0.00008823	0.01738122	0.04238741
62	0.00000000	INTEN C2 STRICT 0
2	-1000000000.00000000	0.00554548
3	0.00281658	0.00281658	0.00000000
64	0.00000000	INTEN C2 STRICT 1
2	-1000000000.00000000	0.00000000
3	0.02256772	0.02256772	-0.00974361
67	0.00000000	DIFF WITH -2 # PAIRS
5	-1000000000.00000000	-2.00000000	-1.00000000	0.00000000	2.00000000
6	0.02365947	0.02365947	0.02010537	0.02653087	0.00355410	0.02365947
68	0.00000000	DIFF WITH -2 # STRONG PAIRS
5	-1000000000.00000000	-2.00000000	-1.00000000	0.00000000	1.00000000
6	0.02344022	0.02344022	0.00520637	0.02344022	0.01823385	0.02344022
73	0.00000000	DIFF WITH -2 INTEN PAIRS
9	-1000000000.00000000	-0.08307228	-0.01969880	-0.00702982	-0.00394795	0.00000000	0.00317264	0.01200914	0.05601285
10	0.04345870	0.04345870	0.05534789	0.06430027	0.04088329	0.01311948	0.03738862	0.02426915	0.03650206	0.04345870
74	0.00000000	DIFF WITH -2 INTEN STRONG PAIRS
9	-1000000000.00000000	-0.01778583	-0.00710923	-0.00050361	0.00000000	0.00494502	0.01364847	0.01844032	0.02496753
10	0.15036395	0.14389709	0.10258722	0.08239393	0.00000000	0.06992847	0.07901124	0.09920453	0.14140453	0.15615825
76	0.00000000	DIFF WITH -2 INTEN STRONG C2 PAIRS
4	-1000000000.00000000	-0.01291041	0.00000000	0.00261840
5	0.03050265	0.03050265	0.00000000	0.01222911	0.03050265
77	0.00000000	DIFF WITH -2 INTEN H2O PAIRS
9	-1000000000.00000000	-0.01734009	-0.01218634	-0.00137812	0.00000000	0.00467580	0.01022800	0.01706092	0.02758226
10	0.23158238	0.23158238	0.17897707	0.13394858	0.00000000	0.08070556	0.09753561	0.17422714	0.21013612	0.23158238
78	0.00000000	DIFF WITH -2 INTEN C2 H2O PAIRS
4	-1000000000.00000000	-0.00947817	-0.00474281	0.00486867
5	0.03221000	0.03221000	0.01947341	0.00000000	0.03221000
79	0.00000000	DIFF WITH -1 # PAIRS
4	-1000000000.00000000	-3.00000000	-1.00000000	0.00000000
5	0.00000000	0.00000000	0.09272098	0.02891899	0.00000000
80	0.00000000	DIFF WITH -1 # STRONG PAIRS
5	-1000000000.00000000	-3.00000000	-2.00000000	-1.00000000	1.00000000
6	0.00901914	0.00308255	0.01542788	0.01989539	0.01681284	0.01989539
83	0.00000000	DIFF WITH -1 # H2O PAIRS
6	-1000000000.00000000	-3.00000000	-2.00000000	-1.00000000	0.00000000	2.00000000
7	0.08753918	0.08753918	0.06591967	0.09842197	0.11566512	0.02161952	0.08753918
85	0.00000000	DIFF WITH -1 INTEN PAIRS
7	-1000000000.00000000	-0.14091593	-0.03442108	-0.02476201	-0.00944596	0.02412625	0.03390897
8	0.05082558	0.04397815	0.04993004	0.08578647	0.09719478	0.04726474	0.05972050	0.09124289
86	0.00000000	DIFF WITH -1 INTEN STRONG PAIRS
6	-1000000000.00000000	-0.04703618	-0.02253546	-0.00608554	0.01548586	0.03123296
7	0.15266017	0.00295005	0.02049360	0.04370551	0.07805671	0.19067412	0.19362418
87	0.00000000	DIFF WITH -1 INTEN C2 PAIRS
6	-1000000000.00000000	-0.01062615	-0.00225214	0.00000000	0.00242134	0.01069156
7	0.00277250	0.00277250	0.05453130	0.02345749	0.00941054	0.01218305	0.00277250
88	0.00000000	DIFF WITH -1 INTEN STRONG C2 PAIRS
4	-1000000000.00000000	-0.01337732	-0.00266352	0.00827841
5	0.02099691	0.00000000	0.01921823	0.03717646	0.02999945
89	0.00000000	DIFF WITH -1 INTEN H2O PAIRS
13	-1000000000.00000000	-0.11844969	-0.03015113	-0.02191700	-0.01176919	-0.00827727	-0.00137289	0.00000000	0.00587756	0.01591792	0.02100928	0.03842503	0.05561797
14	0.27724912	0.23349790	0.28826283	0.25228611	0.21061865	0.15436172	0.12821421	0.11001404	0.20052641	0.21644680	0.38578336	0.34309615	0.38684737	0.51391250
90	0.00000000	DIFF WITH -1 INTEN C2 H2O PAIRS
6	-1000000000.00000000	-0.01511682	-0.00146762	0.00166803	0.00342268	0.00510095
7	0.07585900	0.07585900	0.03495349	0.09841262	0.04090551	0.06327762	0.07585900
91	0.00000000	DIFF WITH +1 # PAIRS
4	-1000000000.00000000	-3.00000000	-1.00000000	2.00000000
5	0.00000000	0.00000000	-0.01883971	-0.06003599	0.00000000
92	0.00000000	DIFF WITH +1 # STRONG PAIRS
5	-1000000000.00000000	-2.00000000	-1.00000000	0.00000000	1.00000000
6	-0.03478754	-0.03478754	-0.01655611	0.00000000	-0.06013142	-0.03478754
93	0.00000000	DIFF WITH +1 # C2 PAIRS
3	-1000000000.00000000	-2.00000000	1.00000000
4	-0.01546493	-0.01546493	0.00000000	-0.01546493
95	0.00000000	DIFF WITH +1 # H2O PAIRS
7	-1000000000.00000000	-4.00000000	-3.00000000	-1.00000000	0.00000000	1.00000000	2.00000000
8	-0.04975018	0.00000000	-0.04872544	-0.07095677	-0.12726342	-0.19533398	-0.20776566	-0.13683272
97	0.00000000	DIFF WITH +1 INTEN PAIRS
6	-1000000000.00000000	-0.01091386	-0.00447993	0.00000000	0.00573623	0.05473703
7	-0.00874001	-0.00263154	-0.00874001	-0.04714981	-0.02217930	-0.04434697	-0.00874001
98	0.00000000	DIFF WITH +1 INTEN STRONG PAIRS
8	-1000000000.00000000	-0.14291061	-0.01279846	-0.00268583	0.00000000	0.01054394	0.03299871	0.05203362
9	0.04449037	0.10327230	0.03115858	0.05367132	-0.08552997	0.09446426	0.13767920	0.24098602	0.30170018
99	0.00000000	DIFF WITH +1 INTEN C2 PAIRS
6	-1000000000.00000000	-0.01705104	-0.00590050	0.00000000	0.00227180	0.01066230
7	-0.03834416	-0.03834416	0.00000000	-0.01572235	-0.02560010	-0.02922250	-0.03834416
101	0.00000000	DIFF WITH +1 INTEN H2O PAIRS
9	-1000000000.00000000	-0.08043472	-0.03940567	-0.02232291	-0.01709465	-0.00957859	0.00613638	0.02531485	0.05325892
10	0.08761709	0.08761709	0.07659040	0.03880744	-0.02518447	-0.08208574	-0.04880965	-0.08208574	-0.07910611	0.08761709
102	0.00000000	DIFF WITH +1 INTEN C2 H2O PAIRS
4	-1000000000.00000000	-0.00516768	0.00331470	0.00700638
5	0.00000000	0.00000000	-0.02972111	-0.00814005	0.00000000
106	0.00000000	DIFF WITH +2 # STRONG C2 PAIRS
3	-1000000000.00000000	-1.00000000	0.00000000
4	0.00613239	0.01194874	0.04661545	-0.00285801
107	0.00000000	DIFF WITH +2 # H2O PAIRS
3	-1000000000.00000000	-3.00000000	0.00000000
4	-0.00567478	-0.00567478	0.00300630	-0.00567478
109	0.00000000	DIFF WITH +2 INTEN PAIRS
5	-1000000000.00000000	-0.05991258	-0.01728604	-0.01298775	0.00000000
6	-0.06874026	-0.06874026	-0.06169123	-0.03668565	0.00318967	-0.06874026
110	0.00000000	DIFF WITH +2 INTEN STRONG PAIRS
4	-1000000000.00000000	-0.03998793	-0.02856172	-0.00622852
5	-0.09698079	-0.09978111	-0.02621708	0.00863798	-0.09114314