ReSpect for Phytochemicals

2. Evaluation of records in spectrum search with ReSpect

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
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
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

(A) Acceptable matches
A. Number of fragment ions in a record	B. Number of acceptable matches
Total	6085
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

Number of fragment ions in a record

(B) Mismatches
A. Number of fragment ions in a record	B. Number of mismatches
Total	2564
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

Number of fragment ions in a record

Figure. Acceptable matches and mismatches with number of fragment ions

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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

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

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

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

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

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