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Table 3 Number of possible molecular formulas at different levels of mass accuracy and the impact of isotopic abundance accuracy. A mass spectrometer capable of 3 ppm but with 2% correct isotopic pattern outperforms even a (non-existing) mass spectrometer with 0.1 ppm mass accuracy! The results are computed for randomly selected targets, so single results vary but the trend remains. LEWIS and SENIOR check was applied. Candidates with unrelated high element counts were already excluded

From: Metabolomic database annotations via query of elemental compositions: Mass accuracy is insufficient even at less than 1 ppm

 

without isotope abundance information

2% isotopic abundance accuracy

5% isotopic abundance accuracy

molecular mass [Da]

10 ppm

5 ppm

3 ppm

1 ppm

0.1 ppm

3 ppm

5 ppm

150

2

1

1

1

1

1

1

200

3

2

2

1

1

1

1

300

24

11

7

2

1

1

6

400

78

37

23

7

1

2

13

500

266

115

64

21

2

3

33

600

505

257

155

50

5

4

36

700

1046

538

321

108

10

10

97

800

1964

973

599

200

20

13

111

900

3447

1712

1045

345

32

18

196