1. Statistics of records of ReSpect (September 2011)

A. Literature data
Total 3,341 records
corresponding to 2,741 metabolites
Data type [Help]
Adjusted data 1,767 records
Single fragment spectra 509 records
One major fragment spectra 145 records
Polarity
Positive 1,512 records
Negative 1,829 records
B. Q-TOF/MS data
Total 1,050 records
corresponding to 575 standard compounds
Data type [Help]
Single fragment spectra 22 records
One major fragment spectra 110 records
Polarity
Positive 523 records
Negative 527 records
C. QqQ/MS data
Total 4,258 records
corresponding to 861 standard compounds
Data type [Help]
Single fragment spectra 162 records
One major fragment spectra 274 records
Polarity
Positive 2,901 records
Negative 1,357 records
D. All data
Total 8,649 records
corresponding to 3,595 metabolites
Data type [Help]
Single fragment spectra 693 records
One major fragment spectra 529 records
Polarity
Positive 4,936 records
Negative 3,713 records
Classification with compound class 1 (Table , Figure)
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Table. Number of records in compound class 1
Compound class 1 A. Literature data B. Q-TOF/MS data C. QqQ/MS data D. All data
Total 3,341 1,050 4,258 8,649
Alkaloid 251 42 111 404
Amino acid 165 180 519 864
Flavonoid 1,407 284 1,266 2,957
Glucosinolate 117 18 86 221
Phenylpropanoid 341 45 159 545
Stilbenoid 20 3 20 43
Tannin 128 5 15 148
Terpenoid 590 20 105 715
Other 322 453 1,977 2,752
Table. Ratio of records in compound class 1
Compound class 1 A. Literature data (%) B. Q-TOF/MS data (%) C. QqQ/MS data (%) D. All data (%)
Total 100 100 100 100
Alkaloid 8 4 3 5
Amino acid 5 17 12 10
Flavonoid 42 27 30 34
Glucosinolate 4 2 2 3
Phenylpropanoid 10 4 4 6
Stilbenoid 1 0 0 0
Tannin 4 0 0 2
Terpenoid 18 2 2 8
Other 10 43 46 32
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(A) Classification with compound class 1 of literature data
A. Literature data Number of records
Total 3341
Alkaloid 251
Amino acid 165
Flavonoid 1407
Glucosinolate 117
Phenylpropanoid 341
Stilbenoid 20
Tannin 128
Terpenoid 590
Other 322
Number of records
(B) Classification with compound class 1 of Q-TOF/MS data
B. Q-TOF/MS data Number of records
Total 1050
Alkaloid 42
Amino acid 180
Flavonoid 284
Glucosinolate 18
Phenylpropanoid 45
Stilbenoid 3
Tannin 5
Terpenoid 20
Other 453
Number of records
(C) Classification with compound class 1 of QqQ/MS data
C. QqQ/MS data Number of records
Total 4258
Alkaloid 111
Amino acid 519
Flavonoid 1266
Glucosinolate 86
Phenylpropanoid 159
Stilbenoid 20
Tannin 15
Terpenoid 105
Other 1977
Number of records
(D) Classification with compound class 1 of All data
D. All data Number of records
Total 8649
Alkaloid 404
Amino acid 864
Flavonoid 2957
Glucosinolate 221
Phenylpropanoid 545
Stilbenoid 43
Tannin 148
Terpenoid 715
Other 2752
Number of records
Figure. Classification of records using compound class 1
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