342
intensities, one checks in the corresponding database if they fit to the peaks of a
known substance. Some tolerance should be allowed for the positions and intensities to accommodate for the measurement precision. Let us first consider identification by position only. If a strong peak in the template spectrum does not show in the
mixture, this is a negative clue, i.e., a component corresponding to the template is
probably not part of the mixture. Conversely, if there exists a corresponding peak
T. Roliński et al.
Table 12.2 values of the correlation coefficients for all pairs of template spectra of single amino
acids calculated in the range from 300 cm
−1
to 1700 cm
−1
, sorted separately columnwise in decreasing order for each template spectrum shown in the first row
Phe tyr Cys his Arg gly Pro met Asn Ala glu trp Ser Lys thr Asp gln Leu val Ile
Ser Pro met gly Lys his Leu val Asp Ser Asp Ile Ala Leu Asp thr Ser val Ile val
21 25 23 29 26 29 41 34 45 49 42 32 49 48 57 57 42 60 65 65
tyr gln Asp Ser Ile gln gln Ile val Leu thr Asn gln val Ile Asn Leu Lys Leu Leu
11 16 19 20 20 29 30 33 35 40 34 31 42 45 36 45 37 48 60 48
trp Leu val gln Ser Ile Lys Cys trp gln Ile thr Leu Ile glu glu Ala Ile Lys thr
11 14 17 19 19 26 26 23 31 37 33 30 29 36 34 42 37 48 45 36
Leu Ser glu val Asn Ser tyr Asp gln Lys val Asp Ile thr Lys val Ile Pro Asn Lys
6
13 16 17 18 24 25 23 28 33 25 30 29 33 33 33 32 41 35 36
Ile Ile thr Leu gln val Asp glu thr Ile Leu val trp Ala trp trp Pro Ala met met
5
13 13 16 17 17 19 21 26 33 24 26 26 33 30 30 30 40 34 33
gln Phe Leu glu val Asp Ile Asn Ile val Asn Ser gly Pro Leu gln val gln Asp glu
5
11 13 14 15 17 18 21 24 29 23 26 24 26 29 29 29 37 33 33
Pro Cys Asn Arg thr Asn val thr glu trp Ser gln glu Arg val Ile gly thr gln Ala
3
11 13 14 14 17 16 20 23 23 22 24 22 26 27 25 29 29 29 33
Ala his tyr Ile his Pro gly trp met glu trp Leu val Asp gln Leu Asp Ser Ala trp
3
5 11 12 14 16 16 19 21 21 21 23 21 23 26 24 29 29 29 32
Cys Ala gln met glu met Ser Leu Arg Pro met Ala Phe trp Asn met Asn glu thr gln
− 2 5 10 11 14 15 13 16 18 13 21 23 21 21 26 23 28 24 27 32
val val trp Lys gly Lys glu Lys gly thr Ala Lys his gln met Lys thr Asp trp Ser
− 3 3 9
10 13 15 13 15 17 11 21 21 20 20 20 23 26 24 26 29
his gly Ile Ala met trp Ala gly Leu his Cys glu Arg Ser Arg Pro trp trp glu gly
− 3 2 9
10 11 13 13 15 13 10 16 21 19 18 14 19 24 23 25 26
gly Arg Lys trp Asp Arg thr gln Cys Asp his met Lys met Ser Cys Lys met Ser Asp
− 3 2 5
9 10 13 11 13 13 6 14 19 18 15 13 19 20 16 21 25
Arg Asn Pro thr Pro thr Arg his Lys tyr gln gly tyr gly Cys gly his his his Asn
− 4 0 3
8 9
12 9 11 8
5 14 13 13 15 13 17 19 16 17 24
Lys met Ser Asp trp glu his Arg Ser Asn Arg Phe thr glu gly Ser Arg tyr gly Arg
− 5 − 1 − 1 7 8
12 6 11 5
5 14 11 13 12 12 11 17 14 17 20
glu trp Arg Pro Leu Leu Phe Ala Ala Phe Pro his Pro his Pro Arg tyr Cys Cys Pro
− 6 − 4 − 1 6 8
10 3 3
5
3 13 9 13 10 11 10 16 13 17 18
Asn glu Ala tyr tyr tyr Cys Ser his met Lys Cys Asp Asn Ala his glu Asn Pro tyr
− 7 − 7 − 1 5 2
2
3 2
4
3 12 9 11 8 11 7
14 13 16 13
met thr Phe Asn Cys Ala trp tyr tyr Cys gly Arg Asn Cys his Ala met gly Arg his
− 8 − 9 − 2 4 − 1 − 2 − 1 − 1 0
− 1 12 8 5 5 8 6
13 10 15 12
Asp Lys his Phe Ala Phe Asn Pro Pro Arg Phe Pro met Phe tyr Phe Cys Arg tyr Cys
− 8 − 9 − 5 − 3 − 1 − 3 − 1 − 3 − 1 − 1 − 6 − 1 2 − 5 − 9 − 8 10 8
3 9
thr Asp gly Cys Phe Cys met Phe Phe gly tyr tyr Cys tyr Phe tyr Phe Phe Phe Phe
− 9 − 9 − 5 − 5 − 4 − 5 − 3 − 8 − 7 − 2 − 7 − 4 − 1 − 9 − 9 − 9 5
6
− 3 5
intensities, one checks in the corresponding database if they fit to the peaks of a
known substance. Some tolerance should be allowed for the positions and intensities to accommodate for the measurement precision. Let us first consider identification by position only. If a strong peak in the template spectrum does not show in the
mixture, this is a negative clue, i.e., a component corresponding to the template is
probably not part of the mixture. Conversely, if there exists a corresponding peak
T. Roliński et al.
Table 12.2 values of the correlation coefficients for all pairs of template spectra of single amino
acids calculated in the range from 300 cm
−1
to 1700 cm
−1
, sorted separately columnwise in decreasing order for each template spectrum shown in the first row
Phe tyr Cys his Arg gly Pro met Asn Ala glu trp Ser Lys thr Asp gln Leu val Ile
Ser Pro met gly Lys his Leu val Asp Ser Asp Ile Ala Leu Asp thr Ser val Ile val
21 25 23 29 26 29 41 34 45 49 42 32 49 48 57 57 42 60 65 65
tyr gln Asp Ser Ile gln gln Ile val Leu thr Asn gln val Ile Asn Leu Lys Leu Leu
11 16 19 20 20 29 30 33 35 40 34 31 42 45 36 45 37 48 60 48
trp Leu val gln Ser Ile Lys Cys trp gln Ile thr Leu Ile glu glu Ala Ile Lys thr
11 14 17 19 19 26 26 23 31 37 33 30 29 36 34 42 37 48 45 36
Leu Ser glu val Asn Ser tyr Asp gln Lys val Asp Ile thr Lys val Ile Pro Asn Lys
6
13 16 17 18 24 25 23 28 33 25 30 29 33 33 33 32 41 35 36
Ile Ile thr Leu gln val Asp glu thr Ile Leu val trp Ala trp trp Pro Ala met met
5
13 13 16 17 17 19 21 26 33 24 26 26 33 30 30 30 40 34 33
gln Phe Leu glu val Asp Ile Asn Ile val Asn Ser gly Pro Leu gln val gln Asp glu
5
11 13 14 15 17 18 21 24 29 23 26 24 26 29 29 29 37 33 33
Pro Cys Asn Arg thr Asn val thr glu trp Ser gln glu Arg val Ile gly thr gln Ala
3
11 13 14 14 17 16 20 23 23 22 24 22 26 27 25 29 29 29 33
Ala his tyr Ile his Pro gly trp met glu trp Leu val Asp gln Leu Asp Ser Ala trp
3
5 11 12 14 16 16 19 21 21 21 23 21 23 26 24 29 29 29 32
Cys Ala gln met glu met Ser Leu Arg Pro met Ala Phe trp Asn met Asn glu thr gln
− 2 5 10 11 14 15 13 16 18 13 21 23 21 21 26 23 28 24 27 32
val val trp Lys gly Lys glu Lys gly thr Ala Lys his gln met Lys thr Asp trp Ser
− 3 3 9
10 13 15 13 15 17 11 21 21 20 20 20 23 26 24 26 29
his gly Ile Ala met trp Ala gly Leu his Cys glu Arg Ser Arg Pro trp trp glu gly
− 3 2 9
10 11 13 13 15 13 10 16 21 19 18 14 19 24 23 25 26
gly Arg Lys trp Asp Arg thr gln Cys Asp his met Lys met Ser Cys Lys met Ser Asp
− 3 2 5
9 10 13 11 13 13 6 14 19 18 15 13 19 20 16 21 25
Arg Asn Pro thr Pro thr Arg his Lys tyr gln gly tyr gly Cys gly his his his Asn
− 4 0 3
8 9
12 9 11 8
5 14 13 13 15 13 17 19 16 17 24
Lys met Ser Asp trp glu his Arg Ser Asn Arg Phe thr glu gly Ser Arg tyr gly Arg
− 5 − 1 − 1 7 8
12 6 11 5
5 14 11 13 12 12 11 17 14 17 20
glu trp Arg Pro Leu Leu Phe Ala Ala Phe Pro his Pro his Pro Arg tyr Cys Cys Pro
− 6 − 4 − 1 6 8
10 3 3
5
3 13 9 13 10 11 10 16 13 17 18
Asn glu Ala tyr tyr tyr Cys Ser his met Lys Cys Asp Asn Ala his glu Asn Pro tyr
− 7 − 7 − 1 5 2
2
3 2
4
3 12 9 11 8 11 7
14 13 16 13
met thr Phe Asn Cys Ala trp tyr tyr Cys gly Arg Asn Cys his Ala met gly Arg his
− 8 − 9 − 2 4 − 1 − 2 − 1 − 1 0
− 1 12 8 5 5 8 6
13 10 15 12
Asp Lys his Phe Ala Phe Asn Pro Pro Arg Phe Pro met Phe tyr Phe Cys Arg tyr Cys
− 8 − 9 − 5 − 3 − 1 − 3 − 1 − 3 − 1 − 1 − 6 − 1 2 − 5 − 9 − 8 10 8
3 9
thr Asp gly Cys Phe Cys met Phe Phe gly tyr tyr Cys tyr Phe tyr Phe Phe Phe Phe
− 9 − 9 − 5 − 5 − 4 − 5 − 3 − 8 − 7 − 2 − 7 − 4 − 1 − 9 − 9 − 9 5
6
− 3 5