2. Evaluation of records in spectrum search with ReSpect
Experimental conditions
Query |
Query |
8,649 |
records |
(all records in ReSpect) |
Reference |
Reference |
8,649 |
records |
(all records in ReSpect) |
Search options |
Polarity corresponding to query records |
m/z tolerance |
± |
0.3 |
|
Definition of acceptable match |
Score |
0.9 |
and over |
|
Rank |
Top |
10 |
|
A. Statistics of acceptable matched records |
Total |
6,085 |
records |
|
Data sets |
Literature data |
1,357 |
records |
|
Q-TOF/MS data |
906 |
records |
|
QqQ/MS data |
3,822 |
records |
|
Data type![[Help]](/menta.cgi/static/respect/images/iconHelp.gif) |
Adjusted data |
0 |
records |
|
Single fragment spectra |
0 |
records |
|
One major fragment spectra |
0 |
records |
|
Polarity |
Positive |
3,682 |
records |
|
Negative |
2,403 |
records |
|
B. Statistics of mismatched records |
Total |
2,564 |
records |
|
Data sets |
Literature data |
1,984 |
records |
|
Q-TOF/MS data |
144 |
records |
|
QqQ/MS data |
436 |
records |
|
Data type![[Help]](/menta.cgi/static/respect/images/iconHelp.gif) |
Adjusted data |
1,767 |
records |
|
Single fragment spectra |
693 |
records |
|
One major fragment spectra |
529 |
records |
|
Polarity |
Positive |
1,254 |
records |
|
Negative |
1,310 |
records |
|
-
Acceptable matches and mismatches with number of fragment ions (
Table ,
Figure)
Table. Acceptable matches and fragment ions in a record
A. Number of fragment ions in a record |
B. Number of acceptable matches |
2 |
591 |
3 |
945 |
4 |
979 |
5 |
696 |
6 |
529 |
7 |
462 |
8 |
398 |
9 |
325 |
10 |
269 |
11 |
194 |
12 |
163 |
13 |
103 |
14 |
97 |
15 |
74 |
16 |
60 |
17 |
41 |
18 |
34 |
19 |
26 |
20 |
14 |
21 |
13 |
22 |
12 |
23 |
10 |
24 |
9 |
25 |
4 |
26 |
5 |
27 |
2 |
28 |
5 |
29 |
2 |
30 |
3 |
31 |
2 |
32 |
2 |
33 |
3 |
34 |
1 |
35 |
1 |
37 |
1 |
38 |
1 |
42 |
1 |
43 |
1 |
44 |
4 |
57 |
2 |
58 |
1 |
Table. Mismatches and fragment ions in a record
A. Number of fragment ions in a record |
B. Number of mismatches |
1 |
693 |
2 |
657 |
3 |
498 |
4 |
259 |
5 |
139 |
6 |
109 |
7 |
56 |
8 |
44 |
9 |
50 |
10 |
16 |
11 |
12 |
12 |
8 |
13 |
9 |
14 |
1 |
15 |
1 |
16 |
2 |
17 |
4 |
18 |
3 |
27 |
1 |
29 |
1 |
31 |
1 |
Adjusted data: |
Single fragment spectra: |
One major peak spectra: |
 |
 |
 |