HS-SPME-MS-Enose Coupled with Chemometrics as an Analytical Decision Maker to Predict In-Cup Coffee Sensory Quality in Routine Controls: Possibilities and Limits
Abstract
:1. Introduction
2. Results and Discussion
2.1. Sensory Analysis
2.2. How a TAS System Based on the MS-Enose Works
2.3. Signal Processing and Chemometric Workflow
3. Materials and Methods
3.1. Samples
3.2. Descriptive Sensory Analysis of Coffee Aroma
3.3. Head Space Solid Phase Micro Extraction Sampling
3.4. MS-eNose Instrument Set-Up
3.5. Data Acquisition and Elaboration
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Conflicts of Interest
References
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Sample Availability: Samples of the several key odor compounds of coffee are available from the authors. |
Attributes | Mean | S.D. | Minimum | Maximum | CV |
---|---|---|---|---|---|
Acid | 1.79 | 1.68 | 0.10 | 7.80 | 0.93 |
Bitter | 1.50 | 1.70 | 0.20 | 9.00 | 1.14 |
Aromatic Intensity | 6.71 | 1.29 | 1.00 | 10.00 | 0.19 |
Flowery | 1.08 | 1.76 | 0.00 | 9.00 | 1.62 |
Fruity | 0.69 | 1.49 | 0.00 | 10.00 | 2.16 |
Nutty | 1.41 | 2.06 | 0.00 | 9.00 | 1.46 |
Woody | 1.36 | 2.02 | 0.00 | 8.00 | 1.49 |
Spicy | 0.76 | 1.57 | 0.00 | 8.00 | 2.07 |
Overall Quality | 6.63 | 1.46 | 0.60 | 10.00 | 0.22 |
Flowery | Fruity | Acid | Bitter | Nutty | Spicy | Woody | Aromatic Intensity | Overall Quality | ||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
m/z | VIP | SD | m/z | VIP | SD | m/z | VIP | SD | m/z | VIP | SD | m/z | VIP | SD | m/z | VIP | SD | m/z | VIP | SD | m/z | VIP | SD | m/z | VIP | SD |
37 | 2.012 | 0.201 | 42 | 2.060 | 0.197 | 36 | 1.822 | 0.208 | 37 | 1.751 | 0.171 | 42 | 2.668 | 0.795 | 96 | 1.839 | 0.175 | 110 | 1.626 | 0.085 | 100 | 1.819 | 0.262 | 79 | 2.060 | 0.316 |
42 | 1.967 | 0.184 | 45 | 1.999 | 0.176 | 37 | 1.814 | 0.201 | 42 | 1.722 | 0.170 | 61 | 2.266 | 0.557 | 36 | 1.830 | 0.182 | 36 | 1.612 | 0.114 | 36 | 1.717 | 0.096 | 37 | 2.054 | 0.265 |
45 | 1.960 | 0.213 | 46 | 1.887 | 0.188 | 38 | 1.775 | 0.168 | 45 | 1.714 | 0.180 | 64 | 2.218 | 0.542 | 37 | 1.824 | 0.189 | 37 | 1.603 | 0.108 | 37 | 1.717 | 0.118 | 38 | 1.925 | 0.220 |
56 | 1.953 | 0.196 | 52 | 1.884 | 0.183 | 45 | 1.769 | 0.212 | 56 | 1.682 | 0.140 | 66 | 2.003 | 0.751 | 38 | 1.819 | 0.168 | 42 | 1.602 | 0.109 | 38 | 1.697 | 0.106 | 39 | 1.858 | 0.296 |
57 | 1.821 | 0.157 | 54 | 1.877 | 0.304 | 46 | 1.752 | 0.190 | 57 | 1.667 | 0.079 | 67 | 1.955 | 0.408 | 45 | 1.800 | 0.144 | 45 | 1.564 | 0.103 | 39 | 1.666 | 0.113 | 40 | 1.816 | 0.140 |
59 | 1.795 | 0.349 | 56 | 1.847 | 0.138 | 56 | 1.703 | 0.211 | 60 | 1.666 | 0.074 | 72 | 1.954 | 0.452 | 46 | 1.699 | 0.123 | 56 | 1.549 | 0.109 | 40 | 1.664 | 0.198 | 41 | 1.781 | 0.258 |
60 | 1.757 | 0.133 | 57 | 1.826 | 0.172 | 57 | 1.675 | 0.176 | 62 | 1.659 | 0.103 | 80 | 1.890 | 0.478 | 50 | 1.681 | 0.224 | 57 | 1.546 | 0.036 | 41 | 1.664 | 0.269 | 42 | 1.729 | 0.079 |
61 | 1.755 | 0.139 | 58 | 1.805 | 0.264 | 60 | 1.655 | 0.165 | 63 | 1.642 | 0.056 | 93 | 1.868 | 0.480 | 53 | 1.645 | 0.054 | 60 | 1.529 | 0.049 | 45 | 1.651 | 0.208 | 44 | 1.696 | 0.255 |
62 | 1.748 | 0.127 | 60 | 1.787 | 0.197 | 62 | 1.621 | 0.153 | 64 | 1.632 | 0.088 | 94 | 1.810 | 0.396 | 55 | 1.609 | 0.074 | 62 | 1.514 | 0.038 | 48 | 1.634 | 0.164 | 50 | 1.671 | 0.409 |
63 | 1.734 | 0.113 | 61 | 1.775 | 0.252 | 63 | 1.610 | 0.141 | 65 | 1.594 | 0.050 | 95 | 1.693 | 0.527 | 56 | 1.609 | 0.203 | 63 | 1.512 | 0.074 | 50 | 1.592 | 0.265 | 51 | 1.655 | 0.370 |
64 | 1.732 | 0.097 | 62 | 1.754 | 0.184 | 64 | 1.609 | 0.114 | 66 | 1.591 | 0.185 | 96 | 1.648 | 0.667 | 57 | 1.575 | 0.180 | 64 | 1.501 | 0.047 | 51 | 1.584 | 0.130 | 52 | 1.644 | 0.346 |
65 | 1.716 | 0.169 | 63 | 1.750 | 0.213 | 65 | 1.608 | 0.178 | 67 | 1.589 | 0.071 | 100 | 1.646 | 0.674 | 60 | 1.572 | 0.126 | 65 | 1.497 | 0.053 | 52 | 1.580 | 0.197 | 53 | 1.641 | 0.286 |
66 | 1.709 | 0.119 | 64 | 1.731 | 0.129 | 66 | 1.608 | 0.154 | 74 | 1.580 | 0.045 | 106 | 1.638 | 0.764 | 61 | 1.532 | 0.166 | 66 | 1.491 | 0.056 | 53 | 1.548 | 0.145 | 54 | 1.607 | 0.388 |
67 | 1.688 | 0.261 | 65 | 1.723 | 0.121 | 67 | 1.597 | 0.132 | 75 | 1.579 | 0.096 | 107 | 1.629 | 0.609 | 63 | 1.531 | 0.098 | 67 | 1.489 | 0.047 | 55 | 1.544 | 0.104 | 55 | 1.596 | 0.279 |
69 | 1.687 | 0.174 | 66 | 1.697 | 0.315 | 72 | 1.565 | 0.067 | 76 | 1.564 | 0.206 | 108 | 1.612 | 0.471 | 64 | 1.530 | 0.067 | 69 | 1.480 | 0.095 | 57 | 1.525 | 0.152 | 58 | 1.571 | 0.383 |
72 | 1.673 | 0.173 | 67 | 1.654 | 0.294 | 74 | 1.557 | 0.198 | 77 | 1.561 | 0.030 | 109 | 1.567 | 0.493 | 65 | 1.503 | 0.057 | 72 | 1.480 | 0.075 | 59 | 1.522 | 0.274 | 59 | 1.562 | 0.092 |
74 | 1.643 | 0.232 | 74 | 1.647 | 0.279 | 76 | 1.524 | 0.129 | 78 | 1.534 | 0.107 | 110 | 1.438 | 0.586 | 66 | 1.497 | 0.160 | 74 | 1.477 | 0.097 | 60 | 1.517 | 0.194 | 61 | 1.559 | 0.388 |
75 | 1.612 | 0.291 | 75 | 1.621 | 0.144 | 77 | 1.511 | 0.097 | 80 | 1.504 | 0.039 | 114 | 1.429 | 0.719 | 68 | 1.497 | 0.180 | 75 | 1.471 | 0.068 | 61 | 1.503 | 0.129 | 67 | 1.551 | 0.223 |
77 | 1.585 | 0.222 | 76 | 1.618 | 0.153 | 78 | 1.492 | 0.129 | 89 | 1.477 | 0.076 | 121 | 1.418 | 0.711 | 69 | 1.493 | 0.075 | 76 | 1.461 | 0.068 | 68 | 1.492 | 0.197 | 68 | 1.548 | 0.327 |
78 | 1.578 | 0.259 | 77 | 1.609 | 0.203 | 79 | 1.492 | 0.101 | 92 | 1.451 | 0.093 | 122 | 1.382 | 0.613 | 70 | 1.488 | 0.219 | 77 | 1.451 | 0.077 | 69 | 1.481 | 0.178 | 69 | 1.533 | 0.253 |
80 | 1.559 | 0.349 | 78 | 1.585 | 0.146 | 80 | 1.470 | 0.153 | 93 | 1.423 | 0.061 | 135 | 1.379 | 0.693 | 72 | 1.478 | 0.119 | 78 | 1.446 | 0.105 | 70 | 1.468 | 0.230 | 70 | 1.497 | 0.190 |
89 | 1.512 | 0.415 | 79 | 1.580 | 0.199 | 91 | 1.464 | 0.143 | 94 | 1.417 | 0.063 | 136 | 1.357 | 0.494 | 74 | 1.464 | 0.203 | 80 | 1.435 | 0.101 | 72 | 1.463 | 0.220 | 71 | 1.478 | 0.128 |
92 | 1.495 | 0.475 | 80 | 1.565 | 0.344 | 92 | 1.462 | 0.125 | 95 | 1.417 | 0.049 | 159 | 1.356 | 0.614 | 75 | 1.445 | 0.250 | 89 | 1.430 | 0.118 | 73 | 1.462 | 0.190 | 72 | 1.477 | 0.520 |
93 | 1.487 | 0.285 | 92 | 1.554 | 0.344 | 93 | 1.435 | 0.096 | 96 | 1.412 | 0.230 | 160 | 1.327 | 0.645 | 77 | 1.444 | 0.130 | 91 | 1.425 | 0.110 | 74 | 1.457 | 0.310 | 75 | 1.450 | 0.107 |
94 | 1.480 | 0.186 | 93 | 1.487 | 0.365 | 94 | 1.399 | 0.157 | 100 | 1.399 | 0.074 | 78 | 1.440 | 0.113 | 92 | 1.419 | 0.115 | 79 | 1.450 | 0.112 | 78 | 1.416 | 0.363 | |||
95 | 1.468 | 0.172 | 94 | 1.435 | 0.252 | 95 | 1.392 | 0.140 | 104 | 1.394 | 0.063 | 80 | 1.436 | 0.165 | 93 | 1.418 | 0.122 | 81 | 1.435 | 0.190 | 80 | 1.409 | 0.433 | |||
96 | 1.445 | 0.439 | 95 | 1.372 | 0.383 | 96 | 1.388 | 0.195 | 105 | 1.392 | 0.045 | 89 | 1.425 | 0.181 | 94 | 1.417 | 0.045 | 82 | 1.421 | 0.359 | 81 | 1.386 | 0.436 | |||
100 | 1.423 | 0.137 | 96 | 1.366 | 0.237 | 100 | 1.376 | 0.127 | 106 | 1.374 | 0.075 | 91 | 1.422 | 0.277 | 95 | 1.405 | 0.108 | 83 | 1.421 | 0.246 | 82 | 1.352 | 0.198 | |||
106 | 1.419 | 0.286 | 103 | 1.354 | 0.330 | 104 | 1.374 | 0.300 | 107 | 1.366 | 0.116 | 92 | 1.403 | 0.138 | 96 | 1.401 | 0.157 | 86 | 1.415 | 0.136 | 83 | 1.340 | 0.291 | |||
107 | 1.412 | 0.302 | 104 | 1.316 | 0.205 | 105 | 1.374 | 0.247 | 108 | 1.362 | 0.162 | 93 | 1.384 | 0.190 | 100 | 1.396 | 0.059 | 87 | 1.401 | 0.222 | 86 | 1.338 | 0.405 | |||
108 | 1.404 | 0.242 | 105 | 1.287 | 0.170 | 106 | 1.368 | 0.086 | 109 | 1.350 | 0.225 | 94 | 1.344 | 0.146 | 104 | 1.392 | 0.126 | 91 | 1.375 | 0.265 | 87 | 1.317 | 0.297 | |||
109 | 1.389 | 0.275 | 106 | 1.285 | 0.182 | 107 | 1.367 | 0.125 | 110 | 1.347 | 0.114 | 95 | 1.338 | 0.367 | 105 | 1.378 | 0.072 | 92 | 1.343 | 0.258 | 88 | 1.295 | 0.280 | |||
110 | 1.328 | 0.158 | 107 | 1.254 | 0.158 | 108 | 1.366 | 0.241 | 117 | 1.340 | 0.129 | 97 | 1.320 | 0.351 | 106 | 1.369 | 0.066 | 95 | 1.310 | 0.216 | 94 | 1.277 | 0.272 | |||
112 | 1.307 | 0.322 | 108 | 1.253 | 0.197 | 109 | 1.365 | 0.163 | 118 | 1.339 | 0.204 | 98 | 1.312 | 0.151 | 107 | 1.351 | 0.103 | 96 | 1.280 | 0.333 | 97 | 1.272 | 0.338 | |||
118 | 1.274 | 0.259 | 109 | 1.235 | 0.438 | 110 | 1.345 | 0.101 | 119 | 1.324 | 0.070 | 100 | 1.298 | 0.185 | 108 | 1.329 | 0.166 | 97 | 1.267 | 0.319 | 98 | 1.271 | 0.265 | |||
119 | 1.239 | 0.301 | 110 | 1.228 | 0.315 | 115 | 1.335 | 0.174 | 120 | 1.309 | 0.120 | 103 | 1.267 | 0.209 | 109 | 1.327 | 0.085 | 98 | 1.255 | 0.134 | 99 | 1.251 | 0.228 | |||
120 | 1.211 | 0.231 | 113 | 1.223 | 0.272 | 117 | 1.329 | 0.109 | 121 | 1.291 | 0.165 | 104 | 1.260 | 0.425 | 112 | 1.303 | 0.099 | 99 | 1.214 | 0.393 | 111 | 1.213 | 0.446 | |||
121 | 1.202 | 0.215 | 117 | 1.221 | 0.308 | 118 | 1.318 | 0.150 | 122 | 1.284 | 0.120 | 105 | 1.254 | 0.371 | 113 | 1.285 | 0.088 | 109 | 1.210 | 0.424 | 112 | 1.206 | 0.226 | |||
122 | 1.186 | 0.459 | 118 | 1.220 | 0.228 | 119 | 1.309 | 0.263 | 123 | 1.283 | 0.120 | 106 | 1.219 | 0.136 | 115 | 1.285 | 0.175 | 110 | 1.185 | 0.510 | 113 | 1.190 | 0.333 | |||
123 | 1.176 | 0.525 | 119 | 1.206 | 0.375 | 120 | 1.292 | 0.207 | 124 | 1.276 | 0.125 | 107 | 1.209 | 0.231 | 116 | 1.258 | 0.144 | 111 | 1.133 | 0.324 | 123 | 1.187 | 0.382 | |||
124 | 1.150 | 0.193 | 120 | 1.187 | 0.329 | 121 | 1.288 | 0.164 | 125 | 1.274 | 0.081 | 108 | 1.180 | 0.122 | 117 | 1.255 | 0.153 | 112 | 1.131 | 0.483 | 125 | 1.143 | 0.411 | |||
126 | 1.112 | 0.242 | 121 | 1.180 | 0.249 | 122 | 1.268 | 0.196 | 131 | 1.265 | 0.137 | 109 | 1.173 | 0.196 | 118 | 1.244 | 0.121 | 116 | 1.109 | 0.305 | 126 | 1.120 | 0.353 | |||
134 | 1.100 | 0.479 | 122 | 1.167 | 0.391 | 123 | 1.265 | 0.186 | 132 | 1.263 | 0.195 | 110 | 1.168 | 0.209 | 119 | 1.230 | 0.179 | 126 | 1.055 | 0.445 | 138 | 1.096 | 0.196 | |||
135 | 1.093 | 0.381 | 123 | 1.156 | 0.277 | 124 | 1.225 | 0.167 | 134 | 1.259 | 0.141 | 112 | 1.148 | 0.203 | 120 | 1.224 | 0.128 | 140 | 1.036 | 0.459 | 139 | 1.068 | 0.285 | |||
136 | 1.085 | 0.304 | 124 | 1.146 | 0.348 | 125 | 1.215 | 0.186 | 135 | 1.231 | 0.118 | 115 | 1.146 | 0.138 | 121 | 1.223 | 0.125 | 141 | 1.025 | 0.370 | 140 | 1.063 | 0.585 | |||
137 | 1.072 | 0.387 | 125 | 1.145 | 0.401 | 129 | 1.195 | 0.207 | 136 | 1.175 | 0.145 | 117 | 1.142 | 0.142 | 122 | 1.214 | 0.232 | 166 | 1.014 | 0.527 | 141 | 1.060 | 0.184 | |||
139 | 1.053 | 0.336 | 132 | 1.132 | 0.187 | 134 | 1.173 | 0.166 | 137 | 1.174 | 0.160 | 118 | 1.131 | 0.188 | 123 | 1.206 | 0.130 | 161 | 1.028 | 0.269 | ||||||
146 | 1.044 | 0.371 | 134 | 1.102 | 0.327 | 135 | 1.139 | 0.155 | 145 | 1.160 | 0.137 | 119 | 1.124 | 0.224 | 124 | 1.205 | 0.111 | |||||||||
147 | 1.040 | 0.379 | 135 | 1.101 | 0.322 | 136 | 1.138 | 0.241 | 146 | 1.157 | 0.176 | 120 | 1.108 | 0.210 | 125 | 1.188 | 0.156 | |||||||||
150 | 1.021 | 0.471 | 136 | 1.099 | 0.220 | 137 | 1.125 | 0.411 | 150 | 1.138 | 0.122 | 121 | 1.102 | 0.257 | 127 | 1.177 | 0.157 | |||||||||
160 | 1.018 | 0.521 | 137 | 1.097 | 0.306 | 145 | 1.108 | 0.348 | 151 | 1.137 | 0.271 | 122 | 1.098 | 0.253 | 131 | 1.176 | 0.106 | |||||||||
164 | 1.002 | 0.467 | 145 | 1.092 | 0.248 | 146 | 1.096 | 0.246 | 152 | 1.126 | 0.146 | 123 | 1.085 | 0.199 | 132 | 1.168 | 0.190 | |||||||||
146 | 1.074 | 0.213 | 148 | 1.092 | 0.371 | 164 | 1.112 | 0.214 | 124 | 1.084 | 0.296 | 134 | 1.145 | 0.166 | ||||||||||||
150 | 1.039 | 0.274 | 150 | 1.077 | 0.204 | 126 | 1.056 | 0.303 | 135 | 1.131 | 0.146 | |||||||||||||||
152 | 1.006 | 0.280 | 151 | 1.046 | 0.225 | 132 | 1.037 | 0.488 | 136 | 1.119 | 0.226 | |||||||||||||||
164 | 1.001 | 0.272 | 152 | 1.031 | 0.405 | 134 | 1.036 | 0.420 | 137 | 1.114 | 0.208 | |||||||||||||||
160 | 1.028 | 0.231 | 135 | 1.034 | 0.318 | 139 | 1.107 | 0.152 | ||||||||||||||||||
164 | 1.011 | 0.142 | 136 | 1.023 | 0.331 | 146 | 1.092 | 0.169 | ||||||||||||||||||
137 | 1.016 | 0.487 | 148 | 1.089 | 0.250 | |||||||||||||||||||||
145 | 1.015 | 0.500 | 150 | 1.086 | 0.218 | |||||||||||||||||||||
150 | 1.015 | 0.383 | 151 | 1.082 | 0.300 | |||||||||||||||||||||
151 | 1.010 | 0.214 | 152 | 1.017 | 0.183 | |||||||||||||||||||||
164 | 1.001 | 0.384 | 160 | 1.014 | 0.263 | |||||||||||||||||||||
164 | 1.003 | 0.129 | ||||||||||||||||||||||||
Total number | ||||||||||||||||||||||||||
52 | 56 | 58 | 53 | 24 | 63 | 64 | 46 | 47 |
Single-Note Model Performance | Multi-Note Model Performance | |||||||
---|---|---|---|---|---|---|---|---|
Sensory Note | Model Factors | R2val | RMSEV | RMSEP | Model Factors | R2val | RMSEV | RMSEP |
Acid | 3 | 0.663 | 1.129 | 0.946 | 3 | 0.856 | 0.726 | 1.192 |
Bitter | 4 | 0.817 | 1.142 | 1.063 | 4 | 0.936 | 0.626 | 1.315 |
Woody | 4 | 0.669 | 1.570 | 1.725 | 4 | 0.884 | 1.003 | 2.306 |
Flowery | 4 | 0.746 | 1.038 | 1.345 | 4 | 0.907 | 0.651 | 1.964 |
Fruity | 4 | 0.661 | 1.026 | 1.499 | 2 | 0.790 | 0.785 | 1.598 |
Spicy | 1 | 0.792 | 0.963 | 1.209 | 3 | 0.784 | 0.977 | 1.194 |
Nutty | 6 | 0.544 | 1.506 | 1.661 | 4 | 0.893 | 0.864 | 1.891 |
Aroma intensity | 1 | 0.557 | 0.936 | 1.296 | 4 | 0.764 | 0.627 | 1.642 |
Overall quality | 4 | 0.556 | 0.936 | 2.120 | 4 | 0.756 | 0.726 | 2.239 |
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Liberto, E.; Bressanello, D.; Strocchi, G.; Cordero, C.; Ruosi, M.R.; Pellegrino, G.; Bicchi, C.; Sgorbini, B. HS-SPME-MS-Enose Coupled with Chemometrics as an Analytical Decision Maker to Predict In-Cup Coffee Sensory Quality in Routine Controls: Possibilities and Limits. Molecules 2019, 24, 4515. https://doi.org/10.3390/molecules24244515
Liberto E, Bressanello D, Strocchi G, Cordero C, Ruosi MR, Pellegrino G, Bicchi C, Sgorbini B. HS-SPME-MS-Enose Coupled with Chemometrics as an Analytical Decision Maker to Predict In-Cup Coffee Sensory Quality in Routine Controls: Possibilities and Limits. Molecules. 2019; 24(24):4515. https://doi.org/10.3390/molecules24244515
Chicago/Turabian StyleLiberto, Erica, Davide Bressanello, Giulia Strocchi, Chiara Cordero, Manuela Rosanna Ruosi, Gloria Pellegrino, Carlo Bicchi, and Barbara Sgorbini. 2019. "HS-SPME-MS-Enose Coupled with Chemometrics as an Analytical Decision Maker to Predict In-Cup Coffee Sensory Quality in Routine Controls: Possibilities and Limits" Molecules 24, no. 24: 4515. https://doi.org/10.3390/molecules24244515