cid_it_tryp_pmcr.txt

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

0.1 1.00785
4
0
2 1150.000 1400.000
5 1100.000 1300.000 1600.000 1900.000 2400.000
3 1950.000 2450.000 3000.000
0
3 0.044 0.028 -0.017
6 -0.012 -0.013 -0.021 -0.029 -0.042 -0.051
4 0.010 0.012 0.011 0.017
0
3
0
127
75
0	0.00000000	OFFSET FROM MEASURED M/Z
15	-1000000000.00000000	-2.74865723	-2.44854736	-2.04858398	-1.94854736	-1.84857178	-1.44854736	-1.24853516	-0.94854736	-0.74865723	-0.34857178	-0.14855957	0.35144043	0.65142822	0.85144043
16	-0.24655472	-0.61587247	-0.49683075	-0.24661695	-0.21012558	-0.34904452	-0.44731174	0.04373496	0.18164405	0.08566530	-0.03640100	0.31144816	0.68057567	0.51563822	0.31238357	0.11986637
1	0.00000000	OFFSET FROM MEASURED M/Z, NUM PAIRS <=2
12	-1000000000.00000000	-2.74865723	-2.44860840	-1.94860840	-1.84857178	-1.64855957	-1.04858398	-0.94854736	-0.74865723	-0.34863281	-0.14855957	0.35144043
13	-0.64784820	-0.64784820	-0.41213738	-0.03430540	-0.00066017	-0.06781090	-0.19009689	-0.11314827	-0.12901121	-0.46713355	-0.16365584	-0.01356498	-0.64784820
2	0.00000000	OFFSET FROM MEASURED M/Z, NUM PAIRS <=4
6	-1000000000.00000000	-2.24865723	-0.94860840	-0.24853516	0.15136719	0.25134277
7	-0.25960121	-0.25960121	-0.04995749	-0.11050076	-0.01623994	-0.10806455	-0.25960121
4	0.00000000	OFFSET FROM MEASURED M/Z, NUM STRONG PAIRS <3
13	-1000000000.00000000	-2.74865723	-2.44860840	-1.94860840	-1.84857178	-1.64855957	-1.04858398	-0.74865723	-0.44860840	-0.34863281	-0.14855957	0.05145264	0.35144043
14	-0.42132962	-0.42132962	-0.34205835	-0.14282591	-0.12846000	-0.16103053	-0.17233426	-0.08886157	-0.20822762	-0.12926816	-0.17570437	-0.11192338	-0.19065041	-0.42132962
5	0.00000000	OFFSET FROM MEASURED M/Z, NUM STRONG PAIRS >=3
7	-1000000000.00000000	-2.04852295	-0.94854736	-0.64855957	-0.24865723	-0.14855957	0.15136719
8	0.00437957	0.00437957	-0.03367849	-0.07454246	-0.14482039	-0.12472553	0.02704087	0.00437957
6	0.00000000	OFFSET FROM MEASURED M/Z, NUM C2 PAIRS <=2
12	-1000000000.00000000	-2.74865723	-2.44854736	-1.94854736	-1.84857178	-1.44854736	-1.24853516	-0.94854736	-0.34857178	0.05145264	0.35144043	0.85144043
13	0.21429002	0.16590108	0.37015888	1.00647502	0.86054751	0.37256427	0.39889422	0.49667977	0.35666714	0.45299255	0.42147737	0.32666775	0.23271687
9	0.00000000	OFFSET FROM MEASURED M/Z, NUM STRONG C2 PAIRS <3
15	-1000000000.00000000	-2.74865723	-2.44854736	-2.04858398	-1.94854736	-1.84857178	-1.44854736	-1.24853516	-0.94854736	-0.74865723	-0.34857178	0.05145264	0.35144043	0.65142822	0.85144043
16	-0.86332025	-0.91025316	-0.83062088	-0.47434743	-0.29403150	-0.48601609	-0.52431090	-0.24110335	-0.17335939	-0.24577263	-0.48975188	-0.40542216	-0.65777211	-0.73668634	-0.78381190	-0.81038323
15	0.00000000	# H2O PAIRS
5	-1000000000.00000000	0.00000000	1.00000000	2.00000000	3.00000000
6	-0.09786096	-0.16854507	-0.07437025	0.09340411	0.22530200	0.32012498
17	0.00000000	INTEN PAIRS
3	-1000000000.00000000	0.00000000	0.08173416
4	-0.00483015	-0.00483015	0.00172646	-0.00483015
18	0.00000000	INTEN STRONG PAIRS
5	-1000000000.00000000	0.01789567	0.02466510	0.03349508	0.07522665
6	-0.01448474	-0.01448474	0.00720049	0.01809107	0.02192039	-0.01448474
19	0.00000000	INTEN C2 PAIRS
5	-1000000000.00000000	0.00353904	0.00572962	0.00820034	0.01155122
6	-0.06047775	-0.06047775	-0.07862505	0.04994819	-0.04073150	-0.06047775
21	0.00000000	INTEN H2O PAIRS
6	-1000000000.00000000	0.00000000	0.01405101	0.03532416	0.04578136	0.08660299
7	-0.05320416	-0.19176952	-0.06024170	0.00453326	0.14378188	0.11056484	0.13818911
23	0.00000000	AVG OFFSET TOP (STRONG 2)
3	-1000000000.00000000	0.20359802	0.22738647
4	-0.00961593	0.01024581	-0.03418786	-0.03557574
33	0.00000000	MEAN OFFSET PAIRS
5	-1000000000.00000000	0.11671957	0.30437216	0.34396362	0.38936362
6	-0.19271981	0.01659444	-0.00966785	-0.21898211	-0.20486754	-0.19271981
34	0.00000000	WEIGHTED MEAN OFFSET PAIRS
2	-1000000000.00000000	0.18700664
3	-0.08823374	0.00000000	-0.08823374
35	0.00000000	MEAN OFFSET STRONG PAIRS
2	-1000000000.00000000	0.35662842
3	-0.00380686	0.00295332	-0.00829063
36	0.00000000	WEIGHTED MEAN OFFSET STRONG PAIRS
4	-1000000000.00000000	0.08546618	0.17831421	0.19666545
5	0.01112667	0.10666702	0.01663534	-0.04864639	-0.04567755
37	0.00000000	MEAN OFFSET C2 PAIRS
3	-1000000000.00000000	0.37298584	0.40765381
4	-0.00318730	-0.00318730	0.01495668	-0.00318730
38	0.00000000	WEIGHTED MEAN OFFSET C2 PAIRS
3	-1000000000.00000000	0.18649292	0.20382690
4	-0.00324685	-0.00324685	0.00338979	-0.00324685
45	0.00000000	PAIR OFFSET (STRONG 1)
11	-1000000000.00000000	0.01995850	0.02993774	0.05004883	0.07092285	0.09182739	0.10195923	0.13415527	0.14605713	0.15704346	0.16806030
12	0.15823268	0.22209833	0.21917078	0.21760037	0.18624144	0.22209833	0.18758958	0.16811668	0.13681840	0.08483627	0.10635704	0.10625054
46	0.00000000	PAIR OFFSET (STRONG 2)
8	-1000000000.00000000	0.01791382	0.03503418	0.09094238	0.13104248	0.14193726	0.17510986	0.19815063
9	-0.04705628	-0.04423306	-0.05155610	-0.01522591	-0.06017900	-0.04326130	-0.04184987	-0.04341109	-0.04975274
47	0.00000000	PAIR OFFSET (STRONG 3)
5	-1000000000.00000000	0.02392578	0.07492065	0.14004517	0.22994995
6	0.00483937	0.00483937	0.01222970	0.00484822	-0.01407543	0.00483937
48	0.00000000	PAIR OFFSET (STRONG 4)
3	-1000000000.00000000	0.05401611	0.14605713
4	-0.00881214	-0.00881214	0.00436415	-0.00881214
49	0.00000000	PAIR OFFSET (STRONG 5)
3	-1000000000.00000000	0.05407715	0.06997681
4	0.05619833	0.05619833	0.00000000	0.05619833
50	0.00000000	C2 PAIR OFFSET (STRONG 1)
6	-1000000000.00000000	0.08486938	0.13806152	0.17916870	0.22189331	0.24209595
7	-0.02088853	-0.02088853	-0.06397196	0.00000000	-0.00491051	-0.01166929	-0.02088853
55	0.00000000	NUM STRICT 0
2	-1000000000.00000000	1.00000000
3	-0.00756712	-0.04356959	0.04108811
56	0.00000000	INTEN STRICT 0
5	-1000000000.00000000	0.00560923	0.01374441	0.02349078	0.03152307
6	-0.01154284	-0.15172531	-0.10153911	0.02195981	0.04177217	0.04973358
57	0.00000000	NUM STRICT 1
4	-1000000000.00000000	0.00000000	1.00000000	2.00000000
5	-0.00791126	-0.12441720	-0.08756413	-0.01706456	0.10785963
58	0.00000000	INTEN STRICT 1
4	-1000000000.00000000	0.00000000	0.01937173	0.02617828
5	0.02749130	-0.07959457	-0.04185823	0.07000199	0.10872251
59	0.00000000	NUM STRICT 2
2	-1000000000.00000000	1.00000000
3	-0.00152250	-0.00309041	0.00450639
60	0.00000000	INTEN STRICT 2
4	-1000000000.00000000	0.01247625	0.02344415	0.07058790
5	0.00318034	-0.01094590	0.00766866	-0.01320856	0.03123135
67	0.00000000	DIFF WITH -2 # PAIRS
4	-1000000000.00000000	-2.00000000	0.00000000	2.00000000
5	-0.02507632	0.02555952	-0.03775116	-0.12110335	-0.06963617
68	0.00000000	DIFF WITH -2 # STRONG PAIRS
3	-1000000000.00000000	0.00000000	1.00000000
4	-0.01760052	0.00681419	-0.01065398	-0.03876290
69	0.00000000	DIFF WITH -2 # C2 PAIRS
3	-1000000000.00000000	-1.00000000	0.00000000
4	-0.00329604	0.00141772	-0.01413551	-0.01271779
73	0.00000000	DIFF WITH -2 INTEN PAIRS
9	-1000000000.00000000	-0.05180679	-0.02038217	-0.00052101	0.00000000	0.01221801	0.01814910	0.03939800	0.06420009
10	-0.09389300	-0.17550115	-0.09424181	-0.14739984	-0.19415005	-0.04755713	0.03291254	0.01713232	0.01097771	-0.02696229
74	0.00000000	DIFF WITH -2 INTEN STRONG PAIRS
3	-1000000000.00000000	-0.10323284	0.00000000
4	-0.02181471	-0.06240629	0.00839140	0.03750030
75	0.00000000	DIFF WITH -2 INTEN C2 PAIRS
4	-1000000000.00000000	-0.01560027	-0.00597454	0.00000000
5	-0.03431308	-0.03431308	-0.02400781	0.00786939	-0.03431308
77	0.00000000	DIFF WITH -2 INTEN H2O PAIRS
9	-1000000000.00000000	-0.08693670	-0.02618879	-0.01063020	-0.00483365	0.00000000	0.00882712	0.01871645	0.04977050
10	-0.03950135	-0.06425589	0.05549325	0.00806416	-0.07831201	-0.08671699	0.04520155	0.04238032	0.08318617	0.03857195
78	0.00000000	DIFF WITH -2 INTEN C2 H2O PAIRS
4	-1000000000.00000000	-0.00216642	0.00505756	0.00819240
5	-0.01646153	-0.00299990	0.01074523	-0.00359294	-0.02897694
79	0.00000000	DIFF WITH -1 # PAIRS
2	-1000000000.00000000	0.00000000
3	0.00000000	0.00000000	0.01306242
80	0.00000000	DIFF WITH -1 # STRONG PAIRS
4	-1000000000.00000000	-2.00000000	-1.00000000	0.00000000
5	0.08562532	0.00000000	0.03890555	0.16465193	0.15796372
81	0.00000000	DIFF WITH -1 # C2 PAIRS
3	-1000000000.00000000	-1.00000000	0.00000000
4	0.03845926	0.03845926	0.00000000	0.03845926
83	0.00000000	DIFF WITH -1 # H2O PAIRS
3	-1000000000.00000000	0.00000000	1.00000000
4	0.01393428	0.02458248	0.00000000	0.00521240
85	0.00000000	DIFF WITH -1 INTEN PAIRS
9	-1000000000.00000000	-0.19807161	-0.04424045	-0.01923579	-0.00661917	0.00000000	0.00298980	0.00957312	0.03649044
10	0.10066448	0.10066448	0.13155057	0.14103874	0.13156510	0.03671891	0.05523813	0.11670210	0.07998319	0.10066448
86	0.00000000	DIFF WITH -1 INTEN STRONG PAIRS
7	-1000000000.00000000	-0.11093058	-0.04230707	-0.01692624	-0.00741445	0.02139979	0.03415675
8	0.19089196	0.04034311	0.00138428	0.10594332	0.10292727	0.10431155	0.22087230	0.22961219
87	0.00000000	DIFF WITH -1 INTEN C2 PAIRS
3	-1000000000.00000000	-0.01578778	-0.00614025
4	0.00631565	0.00631565	0.00000000	0.00631565
88	0.00000000	DIFF WITH -1 INTEN STRONG C2 PAIRS
4	-1000000000.00000000	-0.01353384	-0.00118405	0.00201370
5	0.05253658	0.05253658	0.00000000	0.01295811	0.05253658
89	0.00000000	DIFF WITH -1 INTEN H2O PAIRS
11	-1000000000.00000000	-0.08183641	-0.05109337	-0.03370212	-0.01552887	-0.00372517	0.00000000	0.01260473	0.02649837	0.03902377	0.06169050
12	0.46084523	0.32197178	0.57724969	0.42143815	0.48653416	0.45789196	0.34657244	0.45811974	0.53384266	0.50853321	0.58608976	0.76540898
90	0.00000000	DIFF WITH -1 INTEN C2 H2O PAIRS
6	-1000000000.00000000	-0.00824891	-0.00514901	0.00000000	0.00258697	0.00831992
7	0.22380134	0.26898439	0.09189773	0.22405450	0.16751166	0.13215677	0.17338387
91	0.00000000	DIFF WITH +1 # PAIRS
3	-1000000000.00000000	-2.00000000	-1.00000000
4	-0.01864656	-0.01528674	0.00000000	-0.02498328
94	0.00000000	DIFF WITH +1 # STRONG C2 PAIRS
3	-1000000000.00000000	-1.00000000	0.00000000
4	-0.04125222	-0.04125222	0.00000000	-0.04125222
95	0.00000000	DIFF WITH +1 # H2O PAIRS
7	-1000000000.00000000	-4.00000000	-3.00000000	-1.00000000	0.00000000	1.00000000	2.00000000
8	-0.07778802	0.00000000	-0.06866412	-0.15232756	-0.23420412	-0.24165780	-0.28992763	-0.23781619
97	0.00000000	DIFF WITH +1 INTEN PAIRS
8	-1000000000.00000000	-0.20168468	-0.12287819	-0.07833158	-0.00139247	0.00906812	0.01551738	0.06713615
9	-0.06385284	-0.04876956	-0.08672457	-0.01580343	-0.08263575	-0.10478732	-0.13664991	-0.13955785	-0.08907364
98	0.00000000	DIFF WITH +1 INTEN STRONG PAIRS
8	-1000000000.00000000	-0.19997354	-0.04824841	-0.01151297	0.00000000	0.01188613	0.02249406	0.06526375
9	-0.31119846	-0.08351069	-0.19894986	-0.12552493	-0.11394547	0.04542250	0.03795963	0.06528095	0.14659574
99	0.00000000	DIFF WITH +1 INTEN C2 PAIRS
4	-1000000000.00000000	-0.00628132	0.00348614	0.00956416
5	-0.01112798	0.00000000	-0.02816455	-0.02515622	-0.02064332
101	0.00000000	DIFF WITH +1 INTEN H2O PAIRS
7	-1000000000.00000000	-0.06574353	-0.03148756	-0.02228783	0.00000000	0.02333911	0.05767076
8	0.01747974	0.01747974	0.01311647	0.02047026	-0.09146914	-0.08561194	-0.05078945	0.01747974
103	0.00000000	DIFF WITH +2 # PAIRS
5	-1000000000.00000000	-3.00000000	-1.00000000	0.00000000	1.00000000
6	-0.02905787	-0.02905787	0.00000000	-0.00149425	-0.03197699	-0.02905787
107	0.00000000	DIFF WITH +2 # H2O PAIRS
5	-1000000000.00000000	-3.00000000	-2.00000000	-1.00000000	0.00000000
6	-0.09135055	-0.16549059	-0.01493501	-0.01825698	-0.04909698	-0.03416197
108	0.00000000	DIFF WITH +2 # C2 H2O PAIRS
2	-1000000000.00000000	0.00000000
3	-0.02138727	-0.03673119	0.00000000
109	0.00000000	DIFF WITH +2 INTEN PAIRS
6	-1000000000.00000000	-0.04955320	0.00000000	0.00537583	0.01778873	0.04419176
7	-0.16809462	-0.21642110	-0.03834210	-0.11929980	-0.18297507	-0.17985069	-0.14463297
110	0.00000000	DIFF WITH +2 INTEN STRONG PAIRS
6	-1000000000.00000000	-0.03092557	-0.02009082	0.00000000	0.02485291	0.04173598
7	-0.12659914	-0.18148954	-0.03412491	-0.05174078	-0.03923796	-0.03211800	-0.01761587
111	0.00000000	DIFF WITH +2 INTEN C2 PAIRS
6	-1000000000.00000000	-0.00371566	-0.00024045	0.00000000	0.00620395	0.00953282
7	-0.18577601	-0.18577601	-0.11235559	-0.06871657	-0.17080089	-0.10208432	-0.18577601
113	0.00000000	DIFF WITH +2 INTEN H2O PAIRS
6	-1000000000.00000000	-0.05795351	-0.02323611	-0.01164922	0.00967400	0.04104740
7	-0.05669485	-0.14292311	-0.12020500	-0.12166051	-0.08936278	-0.00374968	-0.00145550
114	0.00000000	DIFF WITH +2 INTEN C2 H2O PAIRS
2	-1000000000.00000000	-0.01447540
3	-0.05257988	-0.06179609	0.00000000
115	0.00000000	DIFF +1/-1 # PAIRS