Table 2.

Alignment results for each peak as a function of mass spectral (MS) match scores

Compound	MS Match Scorea									Statistical Compare Concernsb
	900	800	700	600	500	400	300	200	100
2-Ethoxy-2-methylpropane										SM, shared apex
2-Pentanone										SM, shared apex
Toluene										SM
2-Hexanone										shared apex
3-Heptanone
2-Heptanone
Heptanal
4-Methyl-2-heptanone										SM
Phenol
Benzaldehyde
2-Nonanone										shared apex
Acetophenone
Nonanal										shared apex
Benzothiazole
2-Undecanone										shared apex
4-Propylbenzaldehyde

^aShaded blocks indicate that the compound was aligned for the indicated minimum MS match scores. Full alignment results are provided in Tables S1–16.

^bConcerns reported in the Statistical Compare alignment peak table for MS match score 600; SM = saturated mass.