Table 5 Summary of visualization results

Fruity

242

0.636

Mainly annotates C(=O)O

C(=O)O and no atoms of C(=O)O in a ring.

Mainly C(=O)OH

C(=O)O

Sweet

208

0.509

Multiple structures, including C(=O)O

C(=O)O

Mainly C(=O)OH

Multiple structures, including C(=O)O

Green

189

0.520

C=C, C=O

C=O, C=C, CC(C)C and none of atoms in a ring

CC(=C)C

C=O and C=C without CC(=C)C

Floral

147

0.541

Multiple substructures, including C(=O)O, C(=O), C with 3 carbon neighbors, c1ccccc1

c1ccccc1C(=O)O or ‘A\(\sim\)A(\(\sim\)A)\(\sim\)A’

No obvious features

Multiple substructures, including C(=O)O, C(=O), C with 3 carbon neighbors, c1ccccc1

Woody

107

0.517

CC(C)(C)C and three atoms of CC(C)(C)C in a ring

CC(C)(C)C and three atoms of CC(C)(C)C in a ring

Only 3 molecules, and these 3 samples are labeled by ODs such as ‘camphor’ and ‘earthy’

CC(C)(C)C and three atoms of CC(C)(C)C in a ring

Fatty

78

0.475

Carbon chain, C=O, -OH

’C\(\sim\)C\(\sim\)C\(\sim\)C\(\sim\)C \(\sim\)C\(\sim\)C\(\sim\)C’, with each C having only two heavy neighbors

Tends to mark C(=O)O vaguely

Long carbon chain

Rose

53

0.503

CC=C(C)C

CC=C(C)C’, c1ccccc1CCCC

C=O at the end

CC=C(C)C without C=O at the end

Sulfurous

43

0.709

S

S

S=O

S but not S=O

Minty

32

0.466

CC(=C)C1CCCCC1

CC(=C)C1CCCCC1

Only 2 molecules, and they are labeled by ODs such as ‘fresh’ and ‘herb’

CC(=C)C1CCCCC1

Roasted

36

0.470

’[n,s,o]’

’[n,s,o]’

Sometimes marks other atoms instead of ’[n]’

Substructures related ’[n,s,o]’

Meaty

36

0.591

’[SH]’, S

’[SH]’, SS

Tends to mark atoms on both sides of SS instead of SS

’[SH]’, SS and some neighboring substructures

Pineapple

28

0.467

C(=O)O

C(=O)O and no atoms of C(=O)O in a ring

Does not mark C(=O)O

May be a substructure containing C(=O)O

Aldehydic

22

0.462

C=O, C=C

C=O

Mainly C(=O)O

C(=O) but not C(=O)O

Phenolic

24

0.484

c1ccccc1O

c1ccccc1O

Tends to mark atoms whose neighbor is an aromatic carbon

c1ccccc1O

Honey

26

0.453

c1ccccc1 and C(=O)O

c1ccccc1 and C(=O)O

Marks c1ccccc1O vaguely

Both c1ccccc1 and C(=O)O exist in molecule

Orange

29

0.513

Carbon chain with C=O at the end

’C\(\sim\)C\(\sim\)C\(\sim\)C\(\sim\)C \(\sim\)C=O’, and none of the atoms are in a ring or have more than 3 heavy neighbors

Most samples are labeled as ‘fruity’ or ‘citrus’

Carbon chain with C=O at the end

Musk

11

0.493

Ring with more than 10 atoms

Ring with more than 10 atoms

Too few samples to summarize

Ring with more than 10 atoms.

Coconut

18

0.481

C(=O), with C in a ring

C(=O), with C in a ring

Tends to mark the end atoms that connected to a carbon in a ring

C(=O), with C in a ring and O at the end

Terpene

9

0.533

Too few samples

None

Too few samples

Too few samples